3-(4-chlorophenyl)benzene-1-sulfonyl chloride

• ChemBase ID: 76135
• Molecular Formular: C12H8Cl2O2S
• Molecular Mass: 287.16172
• Monoisotopic Mass: 285.96220586
• SMILES: S(=O)(=O)(c1cc(ccc1)c1ccc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1)c1cccc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C12H8Cl2O2S/c13-11-6-4-9(5-7-11)10-2-1-3-12(8-10)17(14,15)16/h1-8H
• InChIKey: YSBBMXATUMXJMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-(4-chlorophenyl)benzenesulfonyl chloride
• Synonyms: 3-(4-Chlorophenyl)benzenesulphonyl chloride; 4'-Chloro-3-(chlorosulphonyl)biphenyl; 4'-Chloro-[1,1'-biphenyl]-3-sulphonyl chloride

Database IDs

• CAS Number: 501697-62-7
• MDL Number: MFCD01631882
• PubChem SID: 162041050
• PubChem CID: 3502760

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: 29.149237 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Harmful/Moisture Sensitive/Light Sensitive/Store under Argon/Keep Cold