2-[(2,4-dichlorophenyl)formamido]-4-methanesulfonylbutanoic acid

• ChemBase ID: 251591
• Molecular Formular: C12H13Cl2NO5S
• Molecular Mass: 354.20632
• Monoisotopic Mass: 352.98914888
• SMILES: c1(C(=O)NC(C(=O)O)CCS(=O)(=O)C)c(cc(cc1)Cl)Cl
• Canonical SMILES: OC(=O)C(NC(=O)c1ccc(cc1Cl)Cl)CCS(=O)(=O)C
• InChI: InChI=1S/C12H13Cl2NO5S/c1-21(19,20)5-4-10(12(17)18)15-11(16)8-3-2-7(13)6-9(8)14/h2-3,6,10H,4-5H2,1H3,(H,15,16)(H,17,18)
• InChIKey: URWHVFRTJGXWAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,4-dichlorophenyl)formamido]-4-methanesulfonylbutanoic acid
• IUPAC Traditional name: 2-[(2,4-dichlorophenyl)formamido]-4-methanesulfonylbutanoic acid
• Synonyms: 2-[(2,4-dichlorobenzoyl)amino]-4-(methylsulfonyl)butanoic acid

Database IDs

• MDL Number: MFCD09040349
• PubChem SID: 164307501
• PubChem CID: 16226913

CALCULATED PROPERTIES

• Acid pKa: 3.089746
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6949034
• LogD (pH = 7.4): -2.777677
• Log P: 0.68524337
• Molar Refractivity: 78.819 cm^3
• Polarizability: 31.109428 Å^3
• Polar Surface Area: 100.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 237 - 239°C
• Hydrophobicity(logP): -0.141

Product Information

• Purity: 95%