2,6-dichloro-4-methanesulfonylbenzoic acid

• ChemBase ID: 240758
• Molecular Formular: C8H6Cl2O4S
• Molecular Mass: 269.10184
• Monoisotopic Mass: 267.93638503
• SMILES: S(=O)(=O)(c1cc(c(c(c1)Cl)C(=O)O)Cl)C
• Canonical SMILES: OC(=O)c1c(Cl)cc(cc1Cl)S(=O)(=O)C
• InChI: InChI=1S/C8H6Cl2O4S/c1-15(13,14)4-2-5(9)7(8(11)12)6(10)3-4/h2-3H,1H3,(H,11,12)
• InChIKey: NHCGKUSJQYWQCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-4-methanesulfonylbenzoic acid
• IUPAC Traditional name: 2,6-dichloro-4-methanesulfonylbenzoic acid
• Synonyms: 2,6-dichloro-4-methanesulfonylbenzoic acid

Database IDs

• MDL Number: MFCD09999670
• PubChem SID: 164296668
• PubChem CID: 44886993

CALCULATED PROPERTIES

• LogD (pH = 7.4): -1.8481865
• Log P: 1.6792266
• Molar Refractivity: 56.9274 cm^3
• Polarizability: 22.695536 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 1.5466172
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7114257

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 0.932

Product Information

• Purity: 95%