2-hydroxy-4-(3-nitrobenzenesulfonamido)benzoic acid

• ChemBase ID: 228420
• Molecular Formular: C13H10N2O7S
• Molecular Mass: 338.2927
• Monoisotopic Mass: 338.02087167
• SMILES: S(=O)(=O)(Nc1cc(c(C(=O)O)cc1)O)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)S(=O)(=O)Nc1ccc(c(c1)O)C(=O)O
• InChI: InChI=1S/C13H10N2O7S/c16-12-6-8(4-5-11(12)13(17)18)14-23(21,22)10-3-1-2-9(7-10)15(19)20/h1-7,14,16H,(H,17,18)
• InChIKey: WSPXQWPMWCYBPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-4-(3-nitrobenzenesulfonamido)benzoic acid
• IUPAC Traditional name: 2-hydroxy-4-(3-nitrobenzenesulfonamido)benzoic acid
• Synonyms: 2-Hydroxy-4-(3-nitro-benzenesulfonylamino)-benzoic acid

Database IDs

• MDL Number: MFCD02699971
• PubChem SID: 164284330
• PubChem CID: 3828198

CALCULATED PROPERTIES

• Acid pKa: 3.2157865
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.13973439
• LogD (pH = 7.4): -1.2249169
• Log P: 2.404913
• Molar Refractivity: 79.452 cm^3
• Polarizability: 30.217796 Å^3
• Polar Surface Area: 149.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.04

Product Information

• Purity: 95%