2-[4-(4-nitrophenyl)benzenesulfonamido]acetic acid

• ChemBase ID: 243105
• Molecular Formular: C14H12N2O6S
• Molecular Mass: 336.31988
• Monoisotopic Mass: 336.04160711
• SMILES: S(=O)(=O)(NCC(=O)O)c1ccc(c2ccc([N+](=O)[O-])cc2)cc1
• Canonical SMILES: OC(=O)CNS(=O)(=O)c1ccc(cc1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C14H12N2O6S/c17-14(18)9-15-23(21,22)13-7-3-11(4-8-13)10-1-5-12(6-2-10)16(19)20/h1-8,15H,9H2,(H,17,18)
• InChIKey: INLNBJCQDOWVCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-nitrophenyl)benzenesulfonamido]acetic acid
• IUPAC Traditional name: 4-(4-nitrophenyl)benzenesulfonamidoacetic acid
• Synonyms: {[(4'-nitro-1,1'-biphenyl-4-yl)sulfonyl]amino}acetic acid

Database IDs

• MDL Number: MFCD05148200
• PubChem SID: 164299015
• PubChem CID: 2535302

CALCULATED PROPERTIES

• Acid pKa: 3.028438
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.56845224
• LogD (pH = 7.4): -1.603639
• Log P: 1.8681455
• Molar Refractivity: 81.6581 cm^3
• Polarizability: 32.671173 Å^3
• Polar Surface Area: 129.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.449

Product Information

• Purity: 95%