2-[4-(2-nitrobenzenesulfonamido)phenyl]acetic acid

• ChemBase ID: 242004
• Molecular Formular: C14H12N2O6S
• Molecular Mass: 336.31988
• Monoisotopic Mass: 336.04160711
• SMILES: S(=O)(=O)(c1c([N+](=O)[O-])cccc1)Nc1ccc(CC(=O)O)cc1
• Canonical SMILES: OC(=O)Cc1ccc(cc1)NS(=O)(=O)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C14H12N2O6S/c17-14(18)9-10-5-7-11(8-6-10)15-23(21,22)13-4-2-1-3-12(13)16(19)20/h1-8,15H,9H2,(H,17,18)
• InChIKey: WWVCWFIKHVIDDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-nitrobenzenesulfonamido)phenyl]acetic acid
• IUPAC Traditional name: [4-(2-nitrobenzenesulfonamido)phenyl]acetic acid
• Synonyms: (4-{[(2-nitrophenyl)sulfonyl]amino}phenyl)acetic acid

Database IDs

• MDL Number: MFCD06368272
• PubChem SID: 164297914
• PubChem CID: 2443729

CALCULATED PROPERTIES

• Acid pKa: 3.0532715
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.4139386
• LogD (pH = 7.4): -2.1129444
• Log P: 2.0386436
• Molar Refractivity: 81.5225 cm^3
• Polarizability: 31.38984 Å^3
• Polar Surface Area: 129.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.063

Product Information

• Purity: 95%