3,4-dichloro-N-(2-hydroxyphenyl)benzene-1-sulfonamide

• ChemBase ID: 269370
• Molecular Formular: C12H9Cl2NO3S
• Molecular Mass: 318.17576
• Monoisotopic Mass: 316.96801951
• SMILES: S(=O)(=O)(Nc1c(O)cccc1)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: Oc1ccccc1NS(=O)(=O)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C12H9Cl2NO3S/c13-9-6-5-8(7-10(9)14)19(17,18)15-11-3-1-2-4-12(11)16/h1-7,15-16H
• InChIKey: NVFGMSPKJXLVDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dichloro-N-(2-hydroxyphenyl)benzene-1-sulfonamide
• IUPAC Traditional name: 3,4-dichloro-N-(2-hydroxyphenyl)benzenesulfonamide
• Synonyms: 3,4-dichloro-N-(2-hydroxyphenyl)benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD07359413
• PubChem SID: 164325280
• PubChem CID: 2983003

CALCULATED PROPERTIES

• Acid pKa: 7.0016894
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.003523
• LogD (pH = 7.4): 3.5801144
• Log P: 4.015435
• Molar Refractivity: 74.4807 cm^3
• Polarizability: 29.672678 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.627

Product Information

• Purity: 95%