2,6-dichloro-3-(2-methoxyethanesulfonyl)benzoic acid

• ChemBase ID: 272827
• Molecular Formular: C10H10Cl2O5S
• Molecular Mass: 313.1544
• Monoisotopic Mass: 311.96259978
• SMILES: S(=O)(=O)(c1c(c(C(=O)O)c(cc1)Cl)Cl)CCOC
• Canonical SMILES: COCCS(=O)(=O)c1ccc(c(c1Cl)C(=O)O)Cl
• InChI: InChI=1S/C10H10Cl2O5S/c1-17-4-5-18(15,16)7-3-2-6(11)8(9(7)12)10(13)14/h2-3H,4-5H2,1H3,(H,13,14)
• InChIKey: PAIVEXNICBEYFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-3-(2-methoxyethanesulfonyl)benzoic acid
• IUPAC Traditional name: 2,6-dichloro-3-(2-methoxyethanesulfonyl)benzoic acid
• Synonyms: 2,6-dichloro-3-[(2-methoxyethane)sulfonyl]benzoic acid

Database IDs

• MDL Number: MFCD11539713
• PubChem SID: 164328737
• PubChem CID: 43323394

CALCULATED PROPERTIES

• Acid pKa: 1.8062426
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5185075
• LogD (pH = 7.4): -1.741299
• Log P: 1.7844403
• Molar Refractivity: 67.4743 cm^3
• Polarizability: 27.104483 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 1.228

Product Information

• Purity: 95%