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

• ChemBase ID: 231199
• Molecular Formular: C13H12ClNO3S
• Molecular Mass: 297.75728
• Monoisotopic Mass: 297.02264193
• SMILES: S(=O)(=O)(N(c1ccc(cc1)O)C)c1ccc(cc1)Cl
• Canonical SMILES: Oc1ccc(cc1)N(S(=O)(=O)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C13H12ClNO3S/c1-15(11-4-6-12(16)7-5-11)19(17,18)13-8-2-10(14)3-9-13/h2-9,16H,1H3
• InChIKey: PIMBEMUWKRJYLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-(4-hydroxyphenyl)-N-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-chloro-N-(4-hydroxyphenyl)-N-methylbenzenesulfonamide
• Synonyms: 4-Chloro-N-(4-hydroxy-phenyl)-N-methyl-benzenesulfonamide

Database IDs

• MDL Number: MFCD00589857
• PubChem SID: 164287109
• PubChem CID: 2322827

CALCULATED PROPERTIES

• Acid pKa: 9.500885
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9850235
• LogD (pH = 7.4): 2.981656
• Log P: 2.9850664
• Molar Refractivity: 74.5726 cm^3
• Polarizability: 29.54032 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 2.842

Product Information

• Purity: 95%