Name: 4-METHANESULFONYL-BENZOIC ACID METHYL ESTER
SKU: 22821-70-1

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Basic Information

Molecular Structure:
CAS No.:	22821-70-1
Name:	4-METHANESULFONYL-BENZOIC ACID METHYL ESTER
Article Data:	15

Formula:	C₉H₁₀O₄S
Molecular Weight:	214.242
Synonyms:	Benzoicacid, p-(methylsulfonyl)-, methyl ester (8CI);Methyl p-(methylsulfonyl)benzoate;p-Carbomethoxyphenyl methyl sulfone;Methyl 4-(methylsulfonyl)benzoate;
Density:	1.266 g/cm³
Melting Point:	118-120 °C
Boiling Point:	377.8 °C at 760 mmHg
Flash Point:	182.3 °C
PSA:	68.82000
LogP:	1.95750

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Specification

The Benzoic acid,4-(methylsulfonyl)-, methyl ester, with the CAS registry number 22821-70-1, is also known as Methyl p-(methylsulfonyl)benzoate. This chemical's molecular formula is C₉H₁₀O₄S and molecular weight is 214.24. What's more, its systematic name is Methyl 4-(methylsulfonyl)benzoate.

Physical properties of Benzoic acid,4-(methylsulfonyl)-, methyl ester are: (1)ACD/LogP: 0.93; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.93; (4)ACD/LogD (pH 7.4): 0.93; (5)ACD/BCF (pH 5.5): 3; (6)ACD/BCF (pH 7.4): 3; (7)ACD/KOC (pH 5.5): 76.34; (8)ACD/KOC (pH 7.4): 76.34; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 68.82 Å²; (13)Index of Refraction: 1.518; (14)Molar Refractivity: 51.3 cm³; (15)Molar Volume: 169.1 cm³; (16)Polarizability: 20.34×10^-24cm³; (17)Surface Tension: 40.7 dyne/cm; (18)Density: 1.266 g/cm³; (19)Flash Point: 182.3 °C; (20)Enthalpy of Vaporization: 62.56 kJ/mol; (21)Boiling Point: 377.8 °C at 760 mmHg; (22)Vapour Pressure: 6.58E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(c1ccc(C(=O)OC)cc1)C
(2)InChI: InChI=1/C9H10O4S/c1-13-9(10)7-3-5-8(6-4-7)14(2,11)12/h3-6H,1-2H3
(3)InChIKey: GUGXKWUWYBKREL-UHFFFAOYSA-N