3-(chlorosulfonyl)-2-methylbenzoic acid

• ChemBase ID: 239141
• Molecular Formular: C8H7ClO4S
• Molecular Mass: 234.65678
• Monoisotopic Mass: 233.97535738
• SMILES: S(=O)(=O)(c1c(c(C(=O)O)ccc1)C)Cl
• Canonical SMILES: OC(=O)c1cccc(c1C)S(=O)(=O)Cl
• InChI: InChI=1S/C8H7ClO4S/c1-5-6(8(10)11)3-2-4-7(5)14(9,12)13/h2-4H,1H3,(H,10,11)
• InChIKey: VJQRTIYKIQBYDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19200516
• PubChem SID: 164295051
• PubChem CID: 54395531

CALCULATED PROPERTIES

• Acid pKa: 3.6594062
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2525356
• LogD (pH = 7.4): -1.2308214
• Log P: 2.090553
• Molar Refractivity: 52.5496 cm^3
• Polarizability: 20.618416 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 0.112

Product Information

• Purity: 95%