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Benzenesulfonylchloride, 4-dodecyl-

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Name

Benzenesulfonylchloride, 4-dodecyl-

EINECS 257-966-3
CAS No. 52499-14-6 Density 1.064g/cm3
PSA 42.52000 LogP 7.15830
Solubility N/A Melting Point 33 °C
Formula C18H29ClO2S Boiling Point 427.1 °C at 760 mmHg
Molecular Weight 344.946 Flash Point 212.1 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 52499-14-6 (4-DODECYLBENZENESULFONYL CHLORIDE) Hazard Symbols N/A
Synonyms

4-Dodecylbenzenesulfonylchloride;p-Dodecylbenzenesulfonyl chloride;

Article Data 6

Benzenesulfonylchloride, 4-dodecyl- Synthetic route

14564-74-0

potassium 4-dodecylbenzenesulfonate

52499-14-6

p-dodecylbenzenesulfonyl chloride

Conditions
ConditionsYield
With trichlorophosphate at 20 - 170℃;97%
121-65-3

para-dodecylbenzenesulfonic acid

52499-14-6

p-dodecylbenzenesulfonyl chloride

Conditions
ConditionsYield
With pyridine; thionyl chloride at 60℃; for 2h;
With trichlorophosphate at 120℃; for 4h;51.3 g
123-01-3

1-dodecylbenzene

52499-14-6

p-dodecylbenzenesulfonyl chloride

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: sulfuric acid / 1 h / 90 °C
2: trichlorophosphate / 20 - 170 °C
View Scheme
52499-14-6

p-dodecylbenzenesulfonyl chloride

34778-78-4

4-dodecyl-benzenesulfonic acid amide

Conditions
ConditionsYield
With ammonium hydroxide In chloroform at 20℃; for 2h;99%
52499-14-6

p-dodecylbenzenesulfonyl chloride

7646-85-7

zinc(II) chloride

zinc p-dodecylbenzenesulfinate

Conditions
ConditionsYield
With sodium hydroxide; sodium sulfite In water at 70 - 100℃; for 5h; pH=7 - 8; Reagent/catalyst; pH-value;97.5%
52499-14-6

p-dodecylbenzenesulfonyl chloride

20025-90-5

p-dodecylbenzenethiol

Conditions
ConditionsYield
With lithium aluminium tetrahydride In tetrahydrofuran for 22h; Heating;97%
39222-73-6

2-Amino-5-t-butyl-1,3,4-thiadiazole

52499-14-6

p-dodecylbenzenesulfonyl chloride

1191951-60-6

N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-dodecylbenzenesulfonamide

Conditions
ConditionsYield
With pyridine at 0 - 95℃;87%
With pyridine at 95℃; for 1h;86%
52499-14-6

p-dodecylbenzenesulfonyl chloride

1252644-48-6

(1R,2R)-1,2-bis(3-nitrophenyl)ethane-1,2-diamine

1408001-54-6

N-[(1R,2R)-2-amino-1,2-bis(3-nitrophenyl)ethyl]-4-dodecylbenzenesulfonamide

Conditions
ConditionsYield
With triethylamine In dichloromethane at 0 - 20℃; for 18.5h;86%
108-33-8

5-methyl-1,3,4-thiadiazol-2-amine

52499-14-6

p-dodecylbenzenesulfonyl chloride

1191951-58-2

4-dodecyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide

Conditions
ConditionsYield
With pyridine at 95℃; for 1h;84%
With pyridine at 0 - 95℃;
52499-14-6

p-dodecylbenzenesulfonyl chloride

79791-38-1

4-dodecylbenzenesulphonyl azide

Conditions
ConditionsYield
With sodium azide In water; acetone at 10 - 30℃; Temperature; Flow reactor;82.2%
With sodium azide In water; acetone at 20℃; for 11h;

Benzenesulfonylchloride, 4-dodecyl- Specification

The Benzenesulfonylchloride, 4-dodecyl-, with CAS registry number 52499-14-6, belongs to the following product category: pharmacetical. It has the systematic name of 4-dodecylbenzenesulfonyl chloride. Besides this, it is also called P-dodecylbenzenesulfonyl chloride. And the chemical formula of this chemical is C18H29ClO2S. What's more, its EINECS is 257-966-3.

Physical properties of Benzenesulfonylchloride, 4-dodecyl-: (1)ACD/LogP: 8.29; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 8.29; (4)ACD/LogD (pH 7.4): 8.29; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 772567.75; (8)ACD/KOC (pH 7.4): 772567.75; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 42.52 Å2; (13)Index of Refraction: 1.504; (14)Molar Refractivity: 95.96 cm3; (15)Molar Volume: 323.9 cm3; (16)Polarizability: 38.04×10-24cm3; (17)Surface Tension: 37.4 dyne/cm; (18)Density: 1.064 g/cm3; (19)Flash Point: 212.1 °C; (20)Enthalpy of Vaporization: 65.57 kJ/mol; (21)Boiling Point: 427.1 °C at 760 mmHg; (22)Vapour Pressure: 4.18E-07 mmHg at 25°C.

Uses of Benzenesulfonylchloride, 4-dodecyl-: it can be used to produce 1-(4-dodecyl-benzenesulfonyl)-octahydro-cyclopenta[b]pyrrole-2-carboxylic acid. This reaction will need reagent aq. Na2CO3 and solvent tetrahydrofuran. The reaction time is 15 hour(s). The yield is about 82%.

You can still convert the following datas into molecular structure:
(1)SMILES: ClS(=O)(=O)c1ccc(cc1)CCCCCCCCCCCC
(2)InChI: InChI=1/C18H29ClO2S/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21/h13-16H,2-12H2,1H3
(3)InChIKey: VLBSKIZWQATQRK-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C18H29ClO2S/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21/h13-16H,2-12H2,1H3
(5)Std. InChIKey: VLBSKIZWQATQRK-UHFFFAOYSA-N

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