3-chloro-4-phenoxybenzene-1-sulfonyl chloride

• ChemBase ID: 273400
• Molecular Formular: C12H8Cl2O3S
• Molecular Mass: 303.16112
• Monoisotopic Mass: 301.95712048
• SMILES: S(=O)(=O)(c1cc(c(Oc2ccccc2)cc1)Cl)Cl
• Canonical SMILES: Clc1cc(ccc1Oc1ccccc1)S(=O)(=O)Cl
• InChI: InChI=1S/C12H8Cl2O3S/c13-11-8-10(18(14,15)16)6-7-12(11)17-9-4-2-1-3-5-9/h1-8H
• InChIKey: XYLCLCHQPCJCAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-phenoxybenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-chloro-4-phenoxybenzenesulfonyl chloride
• Synonyms: 3-chloro-4-phenoxybenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD13476537
• PubChem SID: 164329310
• PubChem CID: 54592827

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: 28.636005 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.751

Product Information

• Purity: 95%