2-(3,4-dichlorobenzenesulfonyl)acetic acid

• ChemBase ID: 123633
• Molecular Formular: C8H6Cl2O4S
• Molecular Mass: 269.10184
• Monoisotopic Mass: 267.93638503
• SMILES: S(=O)(=O)(CC(=O)O)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: OC(=O)CS(=O)(=O)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C8H6Cl2O4S/c9-6-2-1-5(3-7(6)10)15(13,14)4-8(11)12/h1-3H,4H2,(H,11,12)
• InChIKey: AYYZOFYVXYOHBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dichlorobenzenesulfonyl)acetic acid
• IUPAC Traditional name: (3,4-dichlorobenzenesulfonyl)acetic acid
• Synonyms: 2-((3,4-dichlorophenyl)sulfonyl)acetic acid

Database IDs

• PubChem SID: 162217986
• PubChem CID: 12678152

CALCULATED PROPERTIES

• Acid pKa: 2.6135519
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8417958
• LogD (pH = 7.4): -1.5498886
• Log P: 1.9561946
• Molar Refractivity: 55.5068 cm^3
• Polarizability: 22.709087 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true