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

• ChemBase ID: 71742
• Molecular Formular: C9H7Cl3O4S
• Molecular Mass: 317.57348
• Monoisotopic Mass: 315.91306274
• SMILES: c1(c(cc(c(c1)C(=O)OCC)Cl)Cl)S(=O)(=O)Cl
• Canonical SMILES: CCOC(=O)c1cc(c(cc1Cl)Cl)S(=O)(=O)Cl
• InChI: InChI=1S/C9H7Cl3O4S/c1-2-16-9(13)5-3-8(17(12,14)15)7(11)4-6(5)10/h3-4H,2H2,1H3
• InChIKey: LLJLHKSMOAILHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162103734
• PubChem CID: 43436780

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4879231
• LogD (pH = 7.4): 3.4879231
• Log P: 3.4879231
• Molar Refractivity: 66.6357 cm^3
• Polarizability: 26.73111 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT