2,3-dichloro-4-(ethanesulfonyl)benzoic acid

• ChemBase ID: 42066
• Molecular Formular: C9H8Cl2O4S
• Molecular Mass: 283.12842
• Monoisotopic Mass: 281.9520351
• SMILES: c1(S(=O)(=O)CC)c(c(c(C(=O)O)cc1)Cl)Cl
• Canonical SMILES: CCS(=O)(=O)c1ccc(c(c1Cl)Cl)C(=O)O
• InChI: InChI=1S/C9H8Cl2O4S/c1-2-16(14,15)6-4-3-5(9(12)13)7(10)8(6)11/h3-4H,2H2,1H3,(H,12,13)
• InChIKey: VTMRWQTZIFUPPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dichloro-4-(ethanesulfonyl)benzoic acid
• IUPAC Traditional name: 2,3-dichloro-4-(ethanesulfonyl)benzoic acid
• Synonyms: 2,3-Dichloro-4-(ethylsulfonyl)-benzenecarboxylic acid; 2,3-dichloro-4-(ethylsulfonyl)benzenecarboxylic acid

Database IDs

• CAS Number: 105917-76-8
• MDL Number: MFCD01935963
• PubChem SID: 162046829
• PubChem CID: 2764249

CALCULATED PROPERTIES

• Acid pKa: 2.4175496
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.76192296
• LogD (pH = 7.4): -1.3262079
• Log P: 2.1882238
• Molar Refractivity: 61.593 cm^3
• Polarizability: 24.532085 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 186 °C; 183-186°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%