2-(4-chlorophenyl)benzene-1-sulfonyl chloride

• ChemBase ID: 76248
• Molecular Formular: C12H8Cl2O2S
• Molecular Mass: 287.16172
• Monoisotopic Mass: 285.96220586
• SMILES: S(=O)(=O)(c1ccccc1c1ccc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1)c1ccccc1S(=O)(=O)Cl
• InChI: InChI=1S/C12H8Cl2O2S/c13-10-7-5-9(6-8-10)11-3-1-2-4-12(11)17(14,15)16/h1-8H
• InChIKey: FYMAPVBLPAOFMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-(4-chlorophenyl)benzenesulfonyl chloride
• Synonyms: [2-(4-chlorophenyl)phenyl]sulphonyl chloride

Database IDs

• MDL Number: MFCD03840033
• PubChem SID: 162041155
• PubChem CID: 3389718

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.170819
• LogD (pH = 7.4): 4.170819
• Log P: 4.170819
• Molar Refractivity: 70.1932 cm^3
• Polarizability: 29.157217 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true