2-hydroxy-5-methylbenzene-1-sulfonyl chloride

• ChemBase ID: 260994
• Molecular Formular: C7H7ClO3S
• Molecular Mass: 206.64668
• Monoisotopic Mass: 205.98044276
• SMILES: S(=O)(=O)(c1c(ccc(c1)C)O)Cl
• Canonical SMILES: Cc1ccc(c(c1)S(=O)(=O)Cl)O
• InChI: InChI=1S/C7H7ClO3S/c1-5-2-3-6(9)7(4-5)12(8,10)11/h2-4,9H,1H3
• InChIKey: XZKHPHOPDHZLLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-methylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-hydroxy-5-methylbenzenesulfonyl chloride
• Synonyms: 2-hydroxy-5-methylbenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD09044948
• PubChem SID: 164316904
• PubChem CID: 16772627

CALCULATED PROPERTIES

• Acid pKa: 7.9085464
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7777271
• LogD (pH = 7.4): 2.6632404
• Log P: 2.7794049
• Molar Refractivity: 47.2743 cm^3
• Polarizability: 18.823675 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.0020

Product Information

• Purity: 95%