methyl 4-bromo-3-(chlorosulfonyl)benzoate

• ChemBase ID: 261838
• Molecular Formular: C8H6BrClO4S
• Molecular Mass: 313.55284
• Monoisotopic Mass: 311.88586935
• SMILES: S(=O)(=O)(c1cc(C(=O)OC)ccc1Br)Cl
• Canonical SMILES: COC(=O)c1ccc(c(c1)S(=O)(=O)Cl)Br
• InChI: InChI=1S/C8H6BrClO4S/c1-14-8(11)5-2-3-6(9)7(4-5)15(10,12)13/h2-4H,1H3
• InChIKey: ZGWQJOHDTZYTQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-bromo-3-(chlorosulfonyl)benzoate
• IUPAC Traditional name: methyl 4-bromo-3-(chlorosulfonyl)benzoate
• Synonyms: methyl 4-bromo-3-(chlorosulfonyl)benzoate

Database IDs

• MDL Number: MFCD12169456
• PubChem SID: 164317748
• PubChem CID: 19429197

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6917784
• LogD (pH = 7.4): 2.6917784
• Log P: 2.6917784
• Molar Refractivity: 59.9003 cm^3
• Polarizability: 23.96223 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 1.002

Product Information

• Purity: 95%