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

• ChemBase ID: 228727
• Molecular Formular: C15H14N2O8S
• Molecular Mass: 382.34526
• Monoisotopic Mass: 382.04708642
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1OC)Nc1cc([N+](=O)[O-])ccc1OC
• Canonical SMILES: COc1ccc(cc1NS(=O)(=O)c1cc(ccc1OC)C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C15H14N2O8S/c1-24-12-6-4-10(17(20)21)8-11(12)16-26(22,23)14-7-9(15(18)19)3-5-13(14)25-2/h3-8,16H,1-2H3,(H,18,19)
• InChIKey: MBDDAIOGRWGACF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03655873
• PubChem SID: 164284637
• PubChem CID: 2385985

CALCULATED PROPERTIES

• Acid pKa: 4.0527215
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.23007387
• LogD (pH = 7.4): -2.0965695
• Log P: 1.7431357
• Molar Refractivity: 90.3975 cm^3
• Polarizability: 34.660633 Å^3
• Polar Surface Area: 147.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.317

Product Information

• Purity: 95%