[4-(hydroxymethyl)phenyl]methanesulfonamide

• ChemBase ID: 242251
• Molecular Formular: C8H11NO3S
• Molecular Mass: 201.24284
• Monoisotopic Mass: 201.04596422
• SMILES: S(=O)(=O)(Cc1ccc(cc1)CO)N
• Canonical SMILES: OCc1ccc(cc1)CS(=O)(=O)N
• InChI: InChI=1S/C8H11NO3S/c9-13(11,12)6-8-3-1-7(5-10)2-4-8/h1-4,10H,5-6H2,(H2,9,11,12)
• InChIKey: HCGQPMRTZKGSOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(hydroxymethyl)phenyl]methanesulfonamide
• IUPAC Traditional name: [4-(hydroxymethyl)phenyl]methanesulfonamide
• Synonyms: [4-(hydroxymethyl)phenyl]methanesulfonamide

Database IDs

• MDL Number: MFCD21298895
• PubChem SID: 164298161
• PubChem CID: 23106743

CALCULATED PROPERTIES

• Acid pKa: 11.033638
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.42593807
• LogD (pH = 7.4): -0.42602637
• Log P: -0.42593694
• Molar Refractivity: 49.6192 cm^3
• Polarizability: 19.971418 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): -0.764

Product Information

• Purity: 95%