2-bromo-3-(chlorosulfonyl)-5-fluorobenzoic acid

• ChemBase ID: 266346
• Molecular Formular: C7H3BrClFO4S
• Molecular Mass: 317.5167232
• Monoisotopic Mass: 315.86079748
• SMILES: S(=O)(=O)(c1c(c(C(=O)O)cc(c1)F)Br)Cl
• Canonical SMILES: Fc1cc(C(=O)O)c(c(c1)S(=O)(=O)Cl)Br
• InChI: InChI=1S/C7H3BrClFO4S/c8-6-4(7(11)12)1-3(10)2-5(6)15(9,13)14/h1-2H,(H,11,12)
• InChIKey: MINRMMAOSLWBFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-(chlorosulfonyl)-5-fluorobenzoic acid
• IUPAC Traditional name: 2-bromo-3-(chlorosulfonyl)-5-fluorobenzoic acid
• Synonyms: 2-bromo-3-(chlorosulfonyl)-5-fluorobenzoic acid

Database IDs

• MDL Number: MFCD09043932
• PubChem SID: 164322256
• PubChem CID: 16771628

CALCULATED PROPERTIES

• Acid pKa: 2.5816326
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3351879
• LogD (pH = 7.4): -1.0191132
• Log P: 2.4885864
• Molar Refractivity: 55.3476 cm^3
• Polarizability: 21.889414 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): 0.401

Product Information

• Purity: 95%