2-[(4-methanesulfonyl-2-nitrophenyl)amino]acetic acid

• ChemBase ID: 249811
• Molecular Formular: C9H10N2O6S
• Molecular Mass: 274.2505
• Monoisotopic Mass: 274.02595705
• SMILES: c1([N+](=O)[O-])cc(S(=O)(=O)C)ccc1NCC(=O)O
• Canonical SMILES: OC(=O)CNc1ccc(cc1[N+](=O)[O-])S(=O)(=O)C
• InChI: InChI=1S/C9H10N2O6S/c1-18(16,17)6-2-3-7(10-5-9(12)13)8(4-6)11(14)15/h2-4,10H,5H2,1H3,(H,12,13)
• InChIKey: LKZQHVDISCQPDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methanesulfonyl-2-nitrophenyl)amino]acetic acid
• IUPAC Traditional name: [(4-methanesulfonyl-2-nitrophenyl)amino]acetic acid
• Synonyms: {[4-(methylsulfonyl)-2-nitrophenyl]amino}acetic acid

Database IDs

• CAS Number: 90558-40-0
• MDL Number: MFCD02659690
• PubChem SID: 164305721
• PubChem CID: 2914776

CALCULATED PROPERTIES

• Acid pKa: 2.5715127
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.4775727
• LogD (pH = 7.4): -3.1539044
• Log P: 0.3543
• Molar Refractivity: 63.6647 cm^3
• Polarizability: 23.784548 Å^3
• Polar Surface Area: 129.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 0.422

Product Information

• Purity: 95%