N-(3-hydroxyphenyl)methanesulfonamide

• ChemBase ID: 256651
• Molecular Formular: C7H9NO3S
• Molecular Mass: 187.21626
• Monoisotopic Mass: 187.03031415
• SMILES: S(=O)(=O)(Nc1cc(O)ccc1)C
• Canonical SMILES: Oc1cccc(c1)NS(=O)(=O)C
• InChI: InChI=1S/C7H9NO3S/c1-12(10,11)8-6-3-2-4-7(9)5-6/h2-5,8-9H,1H3
• InChIKey: DJQWZMOQUBMZGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxyphenyl)methanesulfonamide
• IUPAC Traditional name: N-(3-hydroxyphenyl)methanesulfonamide
• Synonyms: N-(3-hydroxyphenyl)methanesulfonamide

Database IDs

• MDL Number: MFCD04151187
• PubChem SID: 164312561
• PubChem CID: 836758

CALCULATED PROPERTIES

• Acid pKa: 9.149548
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.04272891
• LogD (pH = 7.4): 0.03560535
• Log P: 0.042819675
• Molar Refractivity: 44.7221 cm^3
• Polarizability: 18.132275 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): 0.284

Product Information

• Purity: 95%