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

• ChemBase ID: 261406
• Molecular Formular: C8H7ClO5S
• Molecular Mass: 250.65618
• Monoisotopic Mass: 249.970272
• SMILES: S(=O)(=O)(c1c(c(C(=O)O)cc(c1)C)O)Cl
• Canonical SMILES: Cc1cc(C(=O)O)c(c(c1)S(=O)(=O)Cl)O
• InChI: InChI=1S/C8H7ClO5S/c1-4-2-5(8(11)12)7(10)6(3-4)15(9,13)14/h2-3,10H,1H3,(H,11,12)
• InChIKey: IOIVRGPONCBMQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09042926
• PubChem SID: 164317316
• PubChem CID: 16770639

CALCULATED PROPERTIES

• Acid pKa: 2.459471
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.1679794
• LogD (pH = 7.4): -0.43405572
• Log P: 3.0869877
• Molar Refractivity: 54.5305 cm^3
• Polarizability: 21.31026 Å^3
• Polar Surface Area: 91.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): 0.714

Product Information

• Purity: 95%