5-chloro-3-(chlorosulfonyl)-2-methylbenzoic acid

• ChemBase ID: 243527
• Molecular Formular: C8H6Cl2O4S
• Molecular Mass: 269.10184
• Monoisotopic Mass: 267.93638503
• SMILES: S(=O)(=O)(c1c(c(C(=O)O)cc(c1)Cl)C)Cl
• Canonical SMILES: Clc1cc(C(=O)O)c(c(c1)S(=O)(=O)Cl)C
• InChI: InChI=1S/C8H6Cl2O4S/c1-4-6(8(11)12)2-5(9)3-7(4)15(10,13)14/h2-3H,1H3,(H,11,12)
• InChIKey: GMDYJDXVZIMUFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-(chlorosulfonyl)-2-methylbenzoic acid
• IUPAC Traditional name: 5-chloro-3-(chlorosulfonyl)-2-methylbenzoic acid
• Synonyms: 5-chloro-3-(chlorosulfonyl)-2-methylbenzoic acid

Database IDs

• MDL Number: MFCD22741197
• PubChem SID: 164299437
• PubChem CID: 71757268

CALCULATED PROPERTIES

• Acid pKa: 3.4687545
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6729051
• LogD (pH = 7.4): -0.68988574
• Log P: 2.6945977
• Molar Refractivity: 57.3544 cm^3
• Polarizability: 22.592497 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 0.923

Product Information

• Purity: 95%