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

• ChemBase ID: 228530
• Molecular Formular: C14H11ClN2O7S
• Molecular Mass: 386.76434
• Monoisotopic Mass: 385.99754938
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1Cl)Nc1cc([N+](=O)[O-])ccc1OC
• Canonical SMILES: COc1ccc(cc1NS(=O)(=O)c1cc(ccc1Cl)C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C14H11ClN2O7S/c1-24-12-5-3-9(17(20)21)7-11(12)16-25(22,23)13-6-8(14(18)19)2-4-10(13)15/h2-7,16H,1H3,(H,18,19)
• InChIKey: AHLPHWFEPUMSIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 4-chloro-3-[(2-methoxy-5-nitrophenyl)sulfamoyl]benzoic acid
• Synonyms: 4-Chloro-3-(2-methoxy-5-nitro-phenylsulfamoyl)-benzoic acid

Database IDs

• MDL Number: MFCD02708213
• PubChem SID: 164284440
• PubChem CID: 3764062

CALCULATED PROPERTIES

• Acid pKa: 3.7910526
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.7471346
• LogD (pH = 7.4): -1.4599959
• Log P: 2.5048516
• Molar Refractivity: 88.7391 cm^3
• Polarizability: 34.091423 Å^3
• Polar Surface Area: 138.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 59°C
• Hydrophobicity(logP): 3.204

Product Information

• Purity: 95%