methyl 4-chloro-2-(chlorosulfonyl)benzoate

• ChemBase ID: 255171
• Molecular Formular: C8H6Cl2O4S
• Molecular Mass: 269.10184
• Monoisotopic Mass: 267.93638503
• SMILES: S(=O)(=O)(c1c(C(=O)OC)ccc(c1)Cl)Cl
• Canonical SMILES: COC(=O)c1ccc(cc1S(=O)(=O)Cl)Cl
• InChI: InChI=1S/C8H6Cl2O4S/c1-14-8(11)6-3-2-5(9)4-7(6)15(10,12)13/h2-4H,1H3
• InChIKey: AKVPERSFJZUJKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 85392-01-4
• MDL Number: MFCD07368143
• PubChem SID: 164311081
• PubChem CID: 3020661

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5270705
• LogD (pH = 7.4): 2.5270705
• Log P: 2.5270705
• Molar Refractivity: 57.0823 cm^3
• Polarizability: 22.898352 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): 0.852

Product Information

• Purity: 95%; 95+%; 98%