3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoic acid

• ChemBase ID: 228436
• Molecular Formular: C14H12N2O7S
• Molecular Mass: 352.31928
• Monoisotopic Mass: 352.03652173
• SMILES: S(=O)(=O)(Nc1cc([N+](=O)[O-])ccc1OC)c1cc(C(=O)O)ccc1
• Canonical SMILES: COc1ccc(cc1NS(=O)(=O)c1cccc(c1)C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C14H12N2O7S/c1-23-13-6-5-10(16(19)20)8-12(13)15-24(21,22)11-4-2-3-9(7-11)14(17)18/h2-8,15H,1H3,(H,17,18)
• InChIKey: YLLPJSJHTNHCRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoic acid
• Synonyms: 3-(2-Methoxy-5-nitro-phenylsulfamoyl)-benzoic acid

Database IDs

• MDL Number: MFCD02704358
• PubChem SID: 164284346
• PubChem CID: 3865487

CALCULATED PROPERTIES

• Acid pKa: 3.743187
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.12860379
• LogD (pH = 7.4): -1.8709695
• Log P: 1.9008069
• Molar Refractivity: 83.9343 cm^3
• Polarizability: 32.099068 Å^3
• Polar Surface Area: 138.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.753

Product Information

• Purity: 95%