2-(chlorosulfonyl)-5-methylbenzoic acid

• ChemBase ID: 237173
• Molecular Formular: C8H7ClO4S
• Molecular Mass: 234.65678
• Monoisotopic Mass: 233.97535738
• SMILES: S(=O)(=O)(c1c(C(=O)O)cc(cc1)C)Cl
• Canonical SMILES: Cc1ccc(c(c1)C(=O)O)S(=O)(=O)Cl
• InChI: InChI=1S/C8H7ClO4S/c1-5-2-3-7(14(9,12)13)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)
• InChIKey: UMUMRWQHEYXGBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19200420
• PubChem SID: 164293083
• PubChem CID: 13514549

CALCULATED PROPERTIES

• Acid pKa: 2.0870204
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0759143
• LogD (pH = 7.4): -1.4318254
• Log P: 2.090553
• Molar Refractivity: 52.5496 cm^3
• Polarizability: 20.61996 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.412

Product Information

• Purity: 95%