3-bromo-5-methanesulfonyl-2-methylbenzoic acid

• ChemBase ID: 245278
• Molecular Formular: C9H9BrO4S
• Molecular Mass: 293.13436
• Monoisotopic Mass: 291.94049177
• SMILES: S(=O)(=O)(c1cc(c(c(c1)Br)C)C(=O)O)C
• Canonical SMILES: OC(=O)c1cc(cc(c1C)Br)S(=O)(=O)C
• InChI: InChI=1S/C9H9BrO4S/c1-5-7(9(11)12)3-6(4-8(5)10)15(2,13)14/h3-4H,1-2H3,(H,11,12)
• InChIKey: KSFFGBGHLZUDKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-methanesulfonyl-2-methylbenzoic acid
• IUPAC Traditional name: 3-bromo-5-methanesulfonyl-2-methylbenzoic acid
• Synonyms: 3-bromo-5-methanesulfonyl-2-methylbenzoic acid

Database IDs

• MDL Number: MFCD23144032
• PubChem SID: 164301188
• PubChem CID: 67458229

CALCULATED PROPERTIES

• Acid pKa: 3.5270903
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.21230406
• LogD (pH = 7.4): -1.6138055
• Log P: 1.7533113
• Molar Refractivity: 59.9818 cm^3
• Polarizability: 23.459347 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 1.749

Product Information

• Purity: 95%