2-[(2-bromophenyl)formamido]-4-methanesulfonylbutanoic acid

• ChemBase ID: 251588
• Molecular Formular: C12H14BrNO5S
• Molecular Mass: 364.21226
• Monoisotopic Mass: 362.97760555
• SMILES: C(=O)(c1c(Br)cccc1)NC(C(=O)O)CCS(=O)(=O)C
• Canonical SMILES: OC(=O)C(NC(=O)c1ccccc1Br)CCS(=O)(=O)C
• InChI: InChI=1S/C12H14BrNO5S/c1-20(18,19)7-6-10(12(16)17)14-11(15)8-4-2-3-5-9(8)13/h2-5,10H,6-7H2,1H3,(H,14,15)(H,16,17)
• InChIKey: BEACQTJJMSFOKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-bromophenyl)formamido]-4-methanesulfonylbutanoic acid
• IUPAC Traditional name: 2-[(2-bromophenyl)formamido]-4-methanesulfonylbutanoic acid
• Synonyms: 2-[(2-bromobenzoyl)amino]-4-(methylsulfonyl)butanoic acid

Database IDs

• MDL Number: MFCD09373402
• PubChem SID: 164307498
• PubChem CID: 16226910

CALCULATED PROPERTIES

• Acid pKa: 2.641138
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.529571
• LogD (pH = 7.4): -3.25869
• Log P: 0.24590667
• Molar Refractivity: 76.8322 cm^3
• Polarizability: 30.153326 Å^3
• Polar Surface Area: 100.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.865

Product Information

• Purity: 95%