methyl 4-bromo-2-chloro-5-(chlorosulfonyl)benzoate

• ChemBase ID: 269990
• Molecular Formular: C8H5BrCl2O4S
• Molecular Mass: 347.9979
• Monoisotopic Mass: 345.846897
• SMILES: S(=O)(=O)(c1cc(c(cc1Br)Cl)C(=O)OC)Cl
• Canonical SMILES: COC(=O)c1cc(c(cc1Cl)Br)S(=O)(=O)Cl
• InChI: InChI=1S/C8H5BrCl2O4S/c1-15-8(12)4-2-7(16(11,13)14)5(9)3-6(4)10/h2-3H,1H3
• InChIKey: BXODKTVTKUWNBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-bromo-2-chloro-5-(chlorosulfonyl)benzoate
• IUPAC Traditional name: methyl 4-bromo-2-chloro-5-(chlorosulfonyl)benzoate
• Synonyms: methyl 4-bromo-2-chloro-5-(chlorosulfonyl)benzoate

Database IDs

• MDL Number: MFCD12065404
• PubChem SID: 164325900
• PubChem CID: 43805045

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.295823
• LogD (pH = 7.4): 3.295823
• Log P: 3.295823
• Molar Refractivity: 64.7051 cm^3
• Polarizability: 25.988058 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 1.275

Product Information

• Purity: 95%