methyl 2,4-dichloro-5-(chlorosulfonyl)benzoate

• ChemBase ID: 254093
• Molecular Formular: C8H5Cl3O4S
• Molecular Mass: 303.5469
• Monoisotopic Mass: 301.89741268
• SMILES: S(=O)(=O)(c1cc(c(cc1Cl)Cl)C(=O)OC)Cl
• Canonical SMILES: COC(=O)c1cc(c(cc1Cl)Cl)S(=O)(=O)Cl
• InChI: InChI=1S/C8H5Cl3O4S/c1-15-8(12)4-2-7(16(11,13)14)6(10)3-5(4)9/h2-3H,1H3
• InChIKey: JOHUFQIGUCYKAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,4-dichloro-5-(chlorosulfonyl)benzoate
• IUPAC Traditional name: methyl 2,4-dichloro-5-(chlorosulfonyl)benzoate
• Synonyms: methyl 2,4-dichloro-5-(chlorosulfonyl)benzoate

Database IDs

• MDL Number: MFCD11099042
• PubChem SID: 164310003
• PubChem CID: 43414185

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1311152
• LogD (pH = 7.4): 3.1311152
• Log P: 3.1311152
• Molar Refractivity: 61.8871 cm^3
• Polarizability: 24.927439 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 1.125

Product Information

• Purity: 95%