3-(4-methoxy-3-nitrobenzenesulfonamido)propanoic acid

• ChemBase ID: 234199
• Molecular Formular: C10H12N2O7S
• Molecular Mass: 304.27648
• Monoisotopic Mass: 304.03652173
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(cc1)OC)NCCC(=O)O
• Canonical SMILES: COc1ccc(cc1[N+](=O)[O-])S(=O)(=O)NCCC(=O)O
• InChI: InChI=1S/C10H12N2O7S/c1-19-9-3-2-7(6-8(9)12(15)16)20(17,18)11-5-4-10(13)14/h2-3,6,11H,4-5H2,1H3,(H,13,14)
• InChIKey: VTBDVDJFXQZCQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxy-3-nitrobenzenesulfonamido)propanoic acid
• IUPAC Traditional name: 3-(4-methoxy-3-nitrobenzenesulfonamido)propanoic acid
• Synonyms: 3-{[(4-methoxy-3-nitrophenyl)sulfonyl]amino}propanoic acid

Database IDs

• MDL Number: MFCD04639673
• PubChem SID: 164290109
• PubChem CID: 3671623

CALCULATED PROPERTIES

• Acid pKa: 2.5563953
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.5436528
• LogD (pH = 7.4): -3.209709
• Log P: 0.30026162
• Molar Refractivity: 67.6845 cm^3
• Polarizability: 26.345398 Å^3
• Polar Surface Area: 138.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.012

Product Information

• Purity: 95%