N-(5-chloro-2-hydroxyphenyl)-4-methylbenzene-1-sulfonamide

• ChemBase ID: 271758
• Molecular Formular: C13H12ClNO3S
• Molecular Mass: 297.75728
• Monoisotopic Mass: 297.02264193
• SMILES: S(=O)(=O)(Nc1cc(ccc1O)Cl)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)Nc1cc(Cl)ccc1O
• InChI: InChI=1S/C13H12ClNO3S/c1-9-2-5-11(6-3-9)19(17,18)15-12-8-10(14)4-7-13(12)16/h2-8,15-16H,1H3
• InChIKey: FPDHLSOADQHKEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-chloro-2-hydroxyphenyl)-4-methylbenzene-1-sulfonamide
• IUPAC Traditional name: N-(5-chloro-2-hydroxyphenyl)-4-methylbenzenesulfonamide
• Synonyms: N-(5-chloro-2-hydroxyphenyl)-4-methylbenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD02173764
• PubChem SID: 164327668
• PubChem CID: 881462

CALCULATED PROPERTIES

• Acid pKa: 7.1134415
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9155662
• LogD (pH = 7.4): 3.5438354
• Log P: 3.9248118
• Molar Refractivity: 74.7171 cm^3
• Polarizability: 29.456959 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 3.481

Product Information

• Purity: 95%