(E)-2-(4-chlorophenyl)ethene-1-sulfonyl chloride

• ChemBase ID: 114415
• Molecular Formular: C8H6Cl2O2S
• Molecular Mass: 237.10304
• Monoisotopic Mass: 235.94655579
• SMILES: S(=O)(=O)(/C=C/c1ccc(Cl)cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)/C=C/S(=O)(=O)Cl
• InChI: InChI=1S/C8H6Cl2O2S/c9-8-3-1-7(2-4-8)5-6-13(10,11)12/h1-6H/b6-5+
• InChIKey: HVBRPCXLQIUQLT-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-2-(4-chlorophenyl)ethene-1-sulfonyl chloride
• IUPAC Traditional name: (E)-2-(4-chlorophenyl)ethenesulfonyl chloride
• Synonyms: (E)-2-(4-chlorophenyl)ethylenesulfonyl chloride; 2-(4-chlorophenyl)ethylenesulfonyl chloride

Database IDs

• CAS Number: 52147-98-5
• MDL Number: MFCD06350985
• PubChem SID: 162099404
• PubChem CID: 5938154

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7445543
• LogD (pH = 7.4): 2.7445543
• Log P: 2.7445543
• Molar Refractivity: 54.8335 cm^3
• Polarizability: 21.843786 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Partition Coefficient: 3.006
• Hydrophobicity(logP): 1.773

Product Information

• Purity: 95%; 95+%