2,6-dichloro-3-methanesulfonylbenzoic acid

• ChemBase ID: 237204
• Molecular Formular: C8H6Cl2O4S
• Molecular Mass: 269.10184
• Monoisotopic Mass: 267.93638503
• SMILES: c1(S(=O)(=O)C)c(c(C(=O)O)c(cc1)Cl)Cl
• Canonical SMILES: OC(=O)c1c(Cl)ccc(c1Cl)S(=O)(=O)C
• InChI: InChI=1S/C8H6Cl2O4S/c1-15(13,14)5-3-2-4(9)6(7(5)10)8(11)12/h2-3H,1H3,(H,11,12)
• InChIKey: VITRKRBYCVXXQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-3-methanesulfonylbenzoic acid
• IUPAC Traditional name: 2,6-dichloro-3-methanesulfonylbenzoic acid
• Synonyms: 2,6-dichloro-3-methanesulfonylbenzoic acid

Database IDs

• MDL Number: MFCD11179846
• PubChem SID: 164293114
• PubChem CID: 43140760

CALCULATED PROPERTIES

• Acid pKa: 1.80753
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6231974
• LogD (pH = 7.4): -1.8465017
• Log P: 1.6792266
• Molar Refractivity: 56.9274 cm^3
• Polarizability: 22.718939 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.932

Product Information

• Purity: 95%