2-hydroxy-5-[(4-nitrophenyl)sulfamoyl]benzoic acid

• ChemBase ID: 228481
• Molecular Formular: C13H10N2O7S
• Molecular Mass: 338.2927
• Monoisotopic Mass: 338.02087167
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)O)Nc1ccc([N+](=O)[O-])cc1
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)NS(=O)(=O)c1ccc(c(c1)C(=O)O)O
• InChI: InChI=1S/C13H10N2O7S/c16-12-6-5-10(7-11(12)13(17)18)23(21,22)14-8-1-3-9(4-2-8)15(19)20/h1-7,14,16H,(H,17,18)
• InChIKey: AWUFXEVMIZIMRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-[(4-nitrophenyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 2-hydroxy-5-[(4-nitrophenyl)sulfamoyl]benzoic acid
• Synonyms: 2-Hydroxy-5-(4-nitro-phenylsulfamoyl)-benzoic acid

Database IDs

• CAS Number: 62547-14-2
• MDL Number: MFCD02704636
• PubChem SID: 164284391
• PubChem CID: 3856536

CALCULATED PROPERTIES

• Acid pKa: 2.434738
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.5343818
• LogD (pH = 7.4): -1.2364832
• Log P: 2.404913
• Molar Refractivity: 79.452 cm^3
• Polarizability: 30.217249 Å^3
• Polar Surface Area: 149.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.013

Product Information

• Purity: 95%