2-bromo-5-(ethanesulfonyl)benzoic acid

• ChemBase ID: 249141
• Molecular Formular: C9H9BrO4S
• Molecular Mass: 293.13436
• Monoisotopic Mass: 291.94049177
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)Br)CC
• Canonical SMILES: CCS(=O)(=O)c1ccc(c(c1)C(=O)O)Br
• InChI: InChI=1S/C9H9BrO4S/c1-2-15(13,14)6-3-4-8(10)7(5-6)9(11)12/h3-5H,2H2,1H3,(H,11,12)
• InChIKey: JHSYNULPVWRCPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-(ethanesulfonyl)benzoic acid
• IUPAC Traditional name: 2-bromo-5-(ethanesulfonyl)benzoic acid
• Synonyms: 2-bromo-5-(ethanesulfonyl)benzoic acid

Database IDs

• MDL Number: MFCD11179769
• PubChem SID: 164305051
• PubChem CID: 43140615

CALCULATED PROPERTIES

• Acid pKa: 2.943137
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.76522326
• LogD (pH = 7.4): -1.7320776
• Log P: 1.7488871
• Molar Refractivity: 59.6062 cm^3
• Polarizability: 23.52731 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.429

Product Information

• Purity: 95%