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| CAS No.: | 887352-65-0 |
|---|---|
| Name: | Benzophenone-4-carboxamidoethyl methanethiosulfonate |
| Molecular Structure: | |
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| Formula: | C17H17NO4S2 |
| Molecular Weight: | 363.45 |
| Synonyms: | S-[2-({[4-(Phenylcarbonyl)phenyl]carbonyl}amino)ethyl] methanesulfonothioate; |
| Density: | 1.317 g/cm3 |
| Melting Point: | 141-143 °C |
| Boiling Point: | 639 °C at 760 mmHg |
| Flash Point: | 340.3 °C |
| Appearance: | off-white solid |
| PSA: | 113.99000 |
| LogP: | 3.81190 |
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- Total:5 Page 1 of 1 1
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Specification
The Benzophenone-4-carboxamidoethyl methanethiosulfonate, with the CAS registry number 887352-65-0, belongs to the product categories of MTS and Sulfhydryl Active Reagents; MTS & Sulfhydryl Active Reagents. This chemical's molecular formula is C17H17NO4S2 and molecular weight is 363.45. What's more, its systematic name is S-[2-({[4-(Phenylcarbonyl)phenyl]carbonyl}amino)ethyl] methanesulfonothioate. Besides, this chemical contains a photo reactive benzophenone group, and it has a MTS function for SH coupling.
Physical properties about Benzophenone-4-carboxamidoethyl methanethiosulfonate are: (1)ACD/LogP: 2.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.6; (4)ACD/LogD (pH 7.4): 2.6; (5)ACD/BCF (pH 5.5): 55.85; (6)ACD/BCF (pH 7.4): 55.85; (7)ACD/KOC (pH 5.5): 619.61; (8)ACD/KOC (pH 7.4): 619.61; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 105.2 Å2; (13)Index of Refraction: 1.607; (14)Molar Refractivity: 95.32 cm3; (15)Molar Volume: 275.9 cm3; (16)Polarizability: 37.79×10-24 cm3; (17)Surface Tension: 55.6 dyne/cm; (18)Density: 1.317 g/cm3; (19)Flash Point: 340.3 °C; (20)Enthalpy of Vaporization: 94.37 kJ/mol; (21)Boiling Point: 639 °C at 760 mmHg; (22)Vapour Pressure: 3.15E-16 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(NCCSS(=O)(=O)C)c2ccc(C(=O)c1ccccc1)cc2
(2) InChI: InChI=1/C17H17NO4S2/c1-24(21,22)23-12-11-18-17(20)15-9-7-14(8-10-15)16(19)13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,18,20)
(3) InChIKey: YIUXLJAIGUUOOX-UHFFFAOYAF