3-(2-chlorophenoxy)benzene-1-sulfonyl chloride

• ChemBase ID: 76118
• Molecular Formular: C12H8Cl2O3S
• Molecular Mass: 303.16112
• Monoisotopic Mass: 301.95712048
• SMILES: S(=O)(=O)(c1cccc(c1)Oc1c(cccc1)Cl)Cl
• Canonical SMILES: Clc1ccccc1Oc1cccc(c1)S(=O)(=O)Cl
• InChI: InChI=1S/C12H8Cl2O3S/c13-11-6-1-2-7-12(11)17-9-4-3-5-10(8-9)18(14,15)16/h1-8H
• InChIKey: HRYLDYJKZNFPRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenoxy)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-(2-chlorophenoxy)benzenesulfonyl chloride
• Synonyms: [3-(2-chlorophenoxy)phenyl]sulphonyl chloride

Database IDs

• MDL Number: MFCD01631873
• PubChem SID: 162041033
• PubChem CID: 5006515

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: 28.631428 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true