N-hydroxy-4-methyl-N-phenylbenzene-1-sulfonamide

• ChemBase ID: 251242
• Molecular Formular: C13H13NO3S
• Molecular Mass: 263.31222
• Monoisotopic Mass: 263.06161428
• SMILES: S(=O)(=O)(N(c1ccccc1)O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N(c1ccccc1)O
• InChI: InChI=1S/C13H13NO3S/c1-11-7-9-13(10-8-11)18(16,17)14(15)12-5-3-2-4-6-12/h2-10,15H,1H3
• InChIKey: XTOKVLADBOLOOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-hydroxy-4-methyl-N-phenylbenzene-1-sulfonamide
• IUPAC Traditional name: N-hydroxy-4-methyl-N-phenylbenzenesulfonamide
• Synonyms: N-hydroxy-4-methyl-N-phenylbenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD00181235
• PubChem SID: 164307152
• PubChem CID: 284079

CALCULATED PROPERTIES

• Acid pKa: 12.5560465
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9711506
• LogD (pH = 7.4): 2.9711478
• Log P: 2.9711509
• Molar Refractivity: 69.696 cm^3
• Polarizability: 27.564634 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36 - 40°C
• Hydrophobicity(logP): 2.431

Product Information

• Purity: 95%