2-bromo-5-(chlorosulfonyl)-4-fluorobenzoic acid

• ChemBase ID: 262410
• Molecular Formular: C7H3BrClFO4S
• Molecular Mass: 317.5167232
• Monoisotopic Mass: 315.86079748
• SMILES: S(=O)(=O)(c1cc(c(cc1F)Br)C(=O)O)Cl
• Canonical SMILES: OC(=O)c1cc(c(cc1Br)F)S(=O)(=O)Cl
• InChI: InChI=1S/C7H3BrClFO4S/c8-4-2-5(10)6(15(9,13)14)1-3(4)7(11)12/h1-2H,(H,11,12)
• InChIKey: SUOMCAJOHOJKOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-(chlorosulfonyl)-4-fluorobenzoic acid
• IUPAC Traditional name: 2-bromo-5-(chlorosulfonyl)-4-fluorobenzoic acid
• Synonyms: 2-bromo-5-(chlorosulfonyl)-4-fluorobenzoic acid

Database IDs

• MDL Number: MFCD09044226
• PubChem SID: 164318320
• PubChem CID: 16771918

CALCULATED PROPERTIES

• Acid pKa: 3.0839496
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1030952
• LogD (pH = 7.4): -0.97515
• Log P: 2.4885864
• Molar Refractivity: 55.3476 cm^3
• Polarizability: 21.885519 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 0.401

Product Information

• Purity: 95%