methyl 4-chloro-5-(chlorosulfonyl)-2-fluorobenzoate

• ChemBase ID: 237142
• Molecular Formular: C8H5Cl2FO4S
• Molecular Mass: 287.0923032
• Monoisotopic Mass: 285.92696322
• SMILES: S(=O)(=O)(c1cc(c(cc1Cl)F)C(=O)OC)Cl
• Canonical SMILES: COC(=O)c1cc(c(cc1F)Cl)S(=O)(=O)Cl
• InChI: InChI=1S/C8H5Cl2FO4S/c1-15-8(12)4-2-7(16(10,13)14)5(9)3-6(4)11/h2-3H,1H3
• InChIKey: GZPNIXLNPHAXDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12169472
• PubChem SID: 164293052
• PubChem CID: 43436739

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6697724
• LogD (pH = 7.4): 2.6697724
• Log P: 2.6697724
• Molar Refractivity: 57.2987 cm^3
• Polarizability: 22.776217 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.555

Product Information

• Purity: 95%