1-[2,3-dichloro-4-(ethanesulfonyl)phenyl]ethan-1-one

• ChemBase ID: 42065
• Molecular Formular: C10H10Cl2O3S
• Molecular Mass: 281.1556
• Monoisotopic Mass: 279.97277054
• SMILES: c1(S(=O)(=O)CC)c(c(c(cc1)C(=O)C)Cl)Cl
• Canonical SMILES: CCS(=O)(=O)c1ccc(c(c1Cl)Cl)C(=O)C
• InChI: InChI=1S/C10H10Cl2O3S/c1-3-16(14,15)8-5-4-7(6(2)13)9(11)10(8)12/h4-5H,3H2,1-2H3
• InChIKey: VFJLOYYENFZIQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2,3-dichloro-4-(ethanesulfonyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[2,3-dichloro-4-(ethanesulfonyl)phenyl]ethanone
• Synonyms: 1-[2,3-Dichloro-4-(ethylsulfonyl)phenyl]-1-ethanone

Database IDs

• MDL Number: MFCD01935964
• PubChem SID: 162046828
• PubChem CID: 2764248

CALCULATED PROPERTIES

• Acid pKa: 15.069088
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0882883
• LogD (pH = 7.4): 2.0882883
• Log P: 2.0882883
• Molar Refractivity: 64.7396 cm^3
• Polarizability: 25.824118 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90 °C; 88-90°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%