2-(4-nitrobenzenesulfonyl)propanoic acid

• ChemBase ID: 243292
• Molecular Formular: C9H9NO6S
• Molecular Mass: 259.23586
• Monoisotopic Mass: 259.01505801
• SMILES: S(=O)(=O)(C(C(=O)O)C)c1ccc([N+](=O)[O-])cc1
• Canonical SMILES: OC(=O)C(S(=O)(=O)c1ccc(cc1)[N+](=O)[O-])C
• InChI: InChI=1S/C9H9NO6S/c1-6(9(11)12)17(15,16)8-4-2-7(3-5-8)10(13)14/h2-6H,1H3,(H,11,12)
• InChIKey: CPLXXAYGPKDGDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-nitrobenzenesulfonyl)propanoic acid
• IUPAC Traditional name: 2-(4-nitrobenzenesulfonyl)propanoic acid
• Synonyms: 2-[(4-nitrophenyl)sulfonyl]propanoic acid

Database IDs

• MDL Number: MFCD06375947
• PubChem SID: 164299202
• PubChem CID: 4961703

CALCULATED PROPERTIES

• Acid pKa: 2.3321106
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.7544991
• LogD (pH = 7.4): -2.2602253
• Log P: 1.2568537
• Molar Refractivity: 57.7158 cm^3
• Polarizability: 22.608595 Å^3
• Polar Surface Area: 117.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.987

Product Information

• Purity: 95%