2-(3,4-dimethyl-5-nitrobenzenesulfonamido)benzoic acid

• ChemBase ID: 228711
• Molecular Formular: C15H14N2O6S
• Molecular Mass: 350.34646
• Monoisotopic Mass: 350.05725718
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(c(c1)C)C)Nc1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1NS(=O)(=O)c1cc(C)c(c(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C15H14N2O6S/c1-9-7-11(8-14(10(9)2)17(20)21)24(22,23)16-13-6-4-3-5-12(13)15(18)19/h3-8,16H,1-2H3,(H,18,19)
• InChIKey: SMERULCGQGCLRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethyl-5-nitrobenzenesulfonamido)benzoic acid
• IUPAC Traditional name: 2-(3,4-dimethyl-5-nitrobenzenesulfonamido)benzoic acid
• Synonyms: 2-(3,4-Dimethyl-5-nitro-benzenesulfonylamino)-benzoic acid

Database IDs

• MDL Number: MFCD03478176
• PubChem SID: 164284621
• PubChem CID: 3463484

CALCULATED PROPERTIES

• Acid pKa: 4.033477
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.6069831
• LogD (pH = 7.4): -0.14945418
• Log P: 3.085321
• Molar Refractivity: 87.5535 cm^3
• Polarizability: 33.04322 Å^3
• Polar Surface Area: 129.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.29

Product Information

• Purity: 95%