N-hydroxy-4-methylbenzene-1-sulfonamide

• ChemBase ID: 180364
• Molecular Formular: C7H9NO3S
• Molecular Mass: 187.21626
• Monoisotopic Mass: 187.03031415
• SMILES: c1(ccc(cc1)C)S(=O)(=O)NO
• Canonical SMILES: ONS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C7H9NO3S/c1-6-2-4-7(5-3-6)12(10,11)8-9/h2-5,8-9H,1H3
• InChIKey: XMJJPCJUQLGGND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-hydroxy-4-methylbenzene-1-sulfonamide
• IUPAC Traditional name: N-hydroxy-4-methylbenzenesulfonamide
• Synonyms: N-Hydroxy-4-methylbenzenesulfonamide

Database IDs

• CAS Number: 1593-60-8
• PubChem SID: 164236274
• PubChem CID: 10081163

CALCULATED PROPERTIES

• Acid pKa: 9.2613535
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0895753
• LogD (pH = 7.4): 1.0941203
• Log P: 1.0895163
• Molar Refractivity: 45.0217 cm^3
• Polarizability: 18.041769 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true