2-{[(3-bromophenyl)carbamoyl]methanesulfonyl}acetic acid

• ChemBase ID: 258694
• Molecular Formular: C10H10BrNO5S
• Molecular Mass: 336.1591
• Monoisotopic Mass: 334.94630543
• SMILES: S(=O)(=O)(CC(=O)Nc1cc(Br)ccc1)CC(=O)O
• Canonical SMILES: O=C(CS(=O)(=O)CC(=O)O)Nc1cccc(c1)Br
• InChI: InChI=1S/C10H10BrNO5S/c11-7-2-1-3-8(4-7)12-9(13)5-18(16,17)6-10(14)15/h1-4H,5-6H2,(H,12,13)(H,14,15)
• InChIKey: CPNJRSHKRRQEAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3-bromophenyl)carbamoyl]methanesulfonyl}acetic acid
• IUPAC Traditional name: {[(3-bromophenyl)carbamoyl]methanesulfonyl}acetic acid
• Synonyms: 2-({[(3-bromophenyl)carbamoyl]methane}sulfonyl)acetic acid

Database IDs

• MDL Number: MFCD09934284
• PubChem SID: 164314604
• PubChem CID: 24695688

CALCULATED PROPERTIES

• Acid pKa: 2.7019331
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9537286
• LogD (pH = 7.4): -2.737455
• Log P: 0.7711847
• Molar Refractivity: 68.1043 cm^3
• Polarizability: 26.738213 Å^3
• Polar Surface Area: 100.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 1.392

Product Information

• Purity: 95%