2,5-dichloro-3-(chlorosulfonyl)benzoic acid

• ChemBase ID: 258943
• Molecular Formular: C7H3Cl3O4S
• Molecular Mass: 289.52032
• Monoisotopic Mass: 287.88176262
• SMILES: S(=O)(=O)(c1c(c(C(=O)O)cc(c1)Cl)Cl)Cl
• Canonical SMILES: Clc1cc(C(=O)O)c(c(c1)S(=O)(=O)Cl)Cl
• InChI: InChI=1S/C7H3Cl3O4S/c8-3-1-4(7(11)12)6(9)5(2-3)15(10,13)14/h1-2H,(H,11,12)
• InChIKey: RXTNJWLBNOOVJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloro-3-(chlorosulfonyl)benzoic acid
• IUPAC Traditional name: 2,5-dichloro-3-(chlorosulfonyl)benzoic acid
• Synonyms: 2,5-dichloro-3-(chlorosulfonyl)benzoic acid

Database IDs

• MDL Number: MFCD09040948
• PubChem SID: 164314853
• PubChem CID: 16767539

CALCULATED PROPERTIES

• Acid pKa: 2.5916011
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.030539513
• LogD (pH = 7.4): -0.72198576
• Log P: 2.785221
• Molar Refractivity: 57.118 cm^3
• Polarizability: 22.89265 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.846

Product Information

• Purity: 95%