4-(N-PENTYL)BENZENESULFONYL CHLORIDE

The Benzenesulfonylchloride, 4-pentyl-, with the CAS registry number 73948-18-2, has the systematic name and IUPAC name of 4-pentylbenzenesulfonyl chloride. It is a kind of moisture sensitive chemical, and belongs to the product category of Sulfonylhalide. And the molecular formula of the chemical is C₁₁H₁₅ClO₂S.

The characteristics of Benzenesulfonylchloride, 4-pentyl- are as followings: (1)ACD/LogP: 4.57; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.57; (4)ACD/LogD (pH 7.4): 4.57; (5)ACD/BCF (pH 5.5): 1758.98; (6)ACD/BCF (pH 7.4): 1758.98; (7)ACD/KOC (pH 5.5): 7320.76; (8)ACD/KOC (pH 7.4): 7320.76; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 42.52 Ų; (13)Index of Refraction: 1.521; (14)Molar Refractivity: 63.54 cm³; (15)Molar Volume: 208.4 cm³; (16)Polarizability: 25.19×10^-24cm³; (17)Surface Tension: 38.9 dyne/cm; (18)Density: 1.183 g/cm³; (19)Flash Point: 150.8 °C; (20)Enthalpy of Vaporization: 54.53 kJ/mol; (21)Boiling Point: 325.7 °C at 760 mmHg; (22)Vapour Pressure: 0.00043 mmHg at 25°C. 

Uses of Benzenesulfonylchloride, 4-pentyl-: It can react with L-proline to produce (S)-N-{p-(t-amyl)phenylsulfonyl}proline. This reaction will need reagent aq. K₂CO₃, and the menstruum tetrahydrofuran. The reaction temperature of 60°C, and the yield is about 90%.

You should be cautious while dealing with this chemical. It may cayse burns, and it liberates toxic gas when contact with water. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; In case of accident or if you feel unwell, seek medical advice immediately (show label where possible).

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: ClS(=O)(=O)c1ccc(cc1)CCCCC
(2)InChI: InChI=1/C11H15ClO2S/c1-2-3-4-5-10-6-8-11(9-7-10)15(12,13)14/h6-9H,2-5H2,1H3
(3)InChIKey: XDWXZRVWJHEWMT-UHFFFAOYAE