methyl 2-bromo-3-(chlorosulfonyl)-5-fluorobenzoate

• ChemBase ID: 277435
• Molecular Formular: C8H5BrClFO4S
• Molecular Mass: 331.5433032
• Monoisotopic Mass: 329.87644754
• SMILES: S(=O)(=O)(c1c(c(C(=O)OC)cc(c1)F)Br)Cl
• Canonical SMILES: COC(=O)c1cc(F)cc(c1Br)S(=O)(=O)Cl
• InChI: InChI=1S/C8H5BrClFO4S/c1-15-8(12)5-2-4(11)3-6(7(5)9)16(10,13)14/h2-3H,1H3
• InChIKey: MZGZZZUZCZDSRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-bromo-3-(chlorosulfonyl)-5-fluorobenzoate
• IUPAC Traditional name: methyl 2-bromo-3-(chlorosulfonyl)-5-fluorobenzoate
• Synonyms: methyl 2-bromo-3-(chlorosulfonyl)-5-fluorobenzoate

Database IDs

• MDL Number: MFCD12169460
• PubChem SID: 164333345
• PubChem CID: 43436725

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8344803
• LogD (pH = 7.4): 2.8344803
• Log P: 2.8344803
• Molar Refractivity: 60.1167 cm^3
• Polarizability: 23.869303 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 0.705

Product Information

• Purity: 95%