5-(4-chloro-3-nitrobenzenesulfonamido)-2-hydroxybenzoic acid

• ChemBase ID: 228437
• Molecular Formular: C13H9ClN2O7S
• Molecular Mass: 372.73776
• Monoisotopic Mass: 371.98189932
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(cc1)Cl)Nc1cc(C(=O)O)c(cc1)O
• Canonical SMILES: OC(=O)c1cc(ccc1O)NS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C13H9ClN2O7S/c14-10-3-2-8(6-11(10)16(20)21)24(22,23)15-7-1-4-12(17)9(5-7)13(18)19/h1-6,15,17H,(H,18,19)
• InChIKey: ZHYGHPLLFOHMQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chloro-3-nitrobenzenesulfonamido)-2-hydroxybenzoic acid
• IUPAC Traditional name: 5-(4-chloro-3-nitrobenzenesulfonamido)-2-hydroxybenzoic acid
• Synonyms: 5-(4-Chloro-3-nitro-benzenesulfonylamino)-2-hydroxy-benzoic acid

Database IDs

• MDL Number: MFCD02696647
• PubChem SID: 164284347
• PubChem CID: 3821846

CALCULATED PROPERTIES

• Acid pKa: 2.65689
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.24480395
• LogD (pH = 7.4): -0.61440396
• Log P: 3.0089576
• Molar Refractivity: 84.2568 cm^3
• Polarizability: 32.221626 Å^3
• Polar Surface Area: 149.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 3.643

Product Information

• Purity: 95%