2-[(3-bromophenyl)methyl]-4-methanesulfonylbutanoic acid

• ChemBase ID: 278599
• Molecular Formular: C12H15BrO4S
• Molecular Mass: 335.2141
• Monoisotopic Mass: 333.98744196
• SMILES: S(=O)(=O)(CCC(C(=O)O)Cc1cc(Br)ccc1)C
• Canonical SMILES: OC(=O)C(Cc1cccc(c1)Br)CCS(=O)(=O)C
• InChI: InChI=1S/C12H15BrO4S/c1-18(16,17)6-5-10(12(14)15)7-9-3-2-4-11(13)8-9/h2-4,8,10H,5-7H2,1H3,(H,14,15)
• InChIKey: CXRVEXOLFFBOKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-bromophenyl)methyl]-4-methanesulfonylbutanoic acid
• IUPAC Traditional name: 2-[(3-bromophenyl)methyl]-4-methanesulfonylbutanoic acid
• Synonyms: 2-[(3-bromophenyl)methyl]-4-methanesulfonylbutanoic acid

Database IDs

• MDL Number: MFCD12864676
• PubChem SID: 164334509
• PubChem CID: 53536964

CALCULATED PROPERTIES

• Acid pKa: 3.3125677
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.42593548
• LogD (pH = 7.4): -1.6784223
• Log P: 1.7449863
• Molar Refractivity: 72.8823 cm^3
• Polarizability: 28.996984 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): 1.723

Product Information

• Purity: 95%