3-bromo-4-methanesulfonylbenzoic acid

• ChemBase ID: 245955
• Molecular Formular: C8H7BrO4S
• Molecular Mass: 279.10778
• Monoisotopic Mass: 277.9248417
• SMILES: S(=O)(=O)(c1c(cc(C(=O)O)cc1)Br)C
• Canonical SMILES: OC(=O)c1ccc(c(c1)Br)S(=O)(=O)C
• InChI: InChI=1S/C8H7BrO4S/c1-14(12,13)7-3-2-5(8(10)11)4-6(7)9/h2-4H,1H3,(H,10,11)
• InChIKey: KTVNPQRQWOOMGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-methanesulfonylbenzoic acid
• IUPAC Traditional name: 3-bromo-4-methanesulfonylbenzoic acid
• Synonyms: 3-bromo-4-methanesulfonylbenzoic acid

Database IDs

• MDL Number: MFCD13191607
• PubChem SID: 164301865
• PubChem CID: 53393437

CALCULATED PROPERTIES

• Acid pKa: 3.4228845
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.82578504
• LogD (pH = 7.4): -2.157127
• Log P: 1.2398899
• Molar Refractivity: 54.9406 cm^3
• Polarizability: 21.735876 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.55

Product Information

• Purity: 95%