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

• ChemBase ID: 76110
• Molecular Formular: C12H8Cl2O3S
• Molecular Mass: 303.16112
• Monoisotopic Mass: 301.95712048
• SMILES: S(=O)(=O)(c1cccc(c1)Oc1ccc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1)Oc1cccc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C12H8Cl2O3S/c13-9-4-6-10(7-5-9)17-11-2-1-3-12(8-11)18(14,15)16/h1-8H
• InChIKey: YLAIBEFXDCITAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenoxy)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-(4-chlorophenoxy)benzenesulfonyl chloride
• Synonyms: [3-(4-chlorophenoxy)phenyl]sulphonyl chloride

Database IDs

• MDL Number: MFCD02089485
• PubChem SID: 162041025
• PubChem CID: 3819762

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0238805
• LogD (pH = 7.4): 4.0238805
• Log P: 4.0238805
• Molar Refractivity: 71.2978 cm^3
• Polarizability: 28.60533 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive