2-[(2,4-dinitrophenyl)amino]-4-methanesulfonylbutanoic acid

• ChemBase ID: 133855
• Molecular Formular: C11H13N3O8S
• Molecular Mass: 347.30122
• Monoisotopic Mass: 347.04233539
• SMILES: CS(=O)(=O)CCC(C(=O)O)Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: OC(=O)C(Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])CCS(=O)(=O)C
• InChI: InChI=1S/C11H13N3O8S/c1-23(21,22)5-4-9(11(15)16)12-8-3-2-7(13(17)18)6-10(8)14(19)20/h2-3,6,9,12H,4-5H2,1H3,(H,15,16)
• InChIKey: KFPFJKADCNQPPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,4-dinitrophenyl)amino]-4-methanesulfonylbutanoic acid
• IUPAC Traditional name: 2-[(2,4-dinitrophenyl)amino]-4-methanesulfonylbutanoic acid
• Synonyms: N-(2,4-Dinitrophenyl)-DL-methionine sulfone; DNP-DL-methionine sulfone

Database IDs

• CAS Number: 16068-18-1
• MDL Number: MFCD00057623
• PubChem SID: 24893249; 162228132
• PubChem CID: 262563

CALCULATED PROPERTIES

• Acid pKa: 2.5338562
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): -2.4560905
• LogD (pH = 7.4): -3.1043892
• Log P: 0.4055842
• Molar Refractivity: 80.0775 cm^3
• Polarizability: 29.514153 Å^3
• Polar Surface Area: 175.11 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C