Basic information
- Name:
Benzenesulfonylchloride, 4-dodecyl-
- CAS No.:
52499-14-6
- Molecular Structure:
- Formula:
- C18H29ClO2S
- Molecular Weight:
- 344.94
- Synonyms:
- 4-Dodecylbenzenesulfonylchloride;p-Dodecylbenzenesulfonyl chloride;
- EINECS:
- 257-966-3
- Density:
- 1.064g/cm3
- Boiling Point:
- 427.1 °C at 760 mmHg
- Flash Point:
- 212.1 °C
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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%.
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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
