4-hydroxy-3,5-dimethylbenzene-1-sulfonyl chloride

• ChemBase ID: 275912
• Molecular Formular: C8H9ClO3S
• Molecular Mass: 220.67326
• Monoisotopic Mass: 219.99609283
• SMILES: S(=O)(=O)(c1cc(c(c(c1)C)O)C)Cl
• Canonical SMILES: Oc1c(C)cc(cc1C)S(=O)(=O)Cl
• InChI: InChI=1S/C8H9ClO3S/c1-5-3-7(13(9,11)12)4-6(2)8(5)10/h3-4,10H,1-2H3
• InChIKey: MDLFBQPKPHXUGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3,5-dimethylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-hydroxy-3,5-dimethylbenzenesulfonyl chloride
• Synonyms: 4-hydroxy-3,5-dimethylbenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD12022604
• PubChem SID: 164331822
• PubChem CID: 15710042

CALCULATED PROPERTIES

• Acid pKa: 8.228985
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.642022
• LogD (pH = 7.4): 2.5832098
• Log P: 2.6428263
• Molar Refractivity: 52.3155 cm^3
• Polarizability: 20.57138 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.401

Product Information

• Purity: 95%