2-hydroxycyclohexane-1-sulfonyl chloride

• ChemBase ID: 269542
• Molecular Formular: C6H11ClO3S
• Molecular Mass: 198.66774
• Monoisotopic Mass: 198.01174289
• SMILES: S(=O)(=O)(C1C(O)CCCC1)Cl
• Canonical SMILES: OC1CCCCC1S(=O)(=O)Cl
• InChI: InChI=1S/C6H11ClO3S/c7-11(9,10)6-4-2-1-3-5(6)8/h5-6,8H,1-4H2
• InChIKey: HPXWZMBYQSLXBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxycyclohexane-1-sulfonyl chloride
• IUPAC Traditional name: 2-hydroxycyclohexane-1-sulfonyl chloride
• Synonyms: 2-hydroxycyclohexane-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD16990657
• PubChem SID: 164325452
• PubChem CID: 50990651

CALCULATED PROPERTIES

• Acid pKa: 14.080932
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8337681
• LogD (pH = 7.4): 0.833768
• Log P: 0.8337681
• Molar Refractivity: 42.7265 cm^3
• Polarizability: 17.889687 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): -0.388

Product Information

• Purity: 95%