4-(4-chlorophenoxy)benzene-1-sulfonyl chloride

• ChemBase ID: 75395
• Molecular Formular: C12H8Cl2O3S
• Molecular Mass: 303.16112
• Monoisotopic Mass: 301.95712048
• SMILES: O(c1ccc(cc1)S(=O)(=O)Cl)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)Oc1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C12H8Cl2O3S/c13-9-1-3-10(4-2-9)17-11-5-7-12(8-6-11)18(14,15)16/h1-8H
• InChIKey: XOXRXINFTQAJBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenoxy)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-(4-chlorophenoxy)benzenesulfonyl chloride
• Synonyms: 4-(4-Chlorophenoxy)benzenesulphonyl chloride

Database IDs

• CAS Number: 191327-30-7
• MDL Number: MFCD01631865
• PubChem SID: 162040313
• PubChem CID: 2757750

CALCULATED PROPERTIES

• LogD (pH = 7.4): 4.0238805
• Log P: 4.0238805
• Molar Refractivity: 71.2978 cm^3
• Polarizability: 28.604744 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0238805

PROPERTIES

Safety Information

• Storage Warning: Irritant