cyclohexyl(hydroxy)methanesulfonic acid sodium

• ChemBase ID: 170176
• Molecular Formular: C7H14NaO4S
• Molecular Mass: 217.23843
• Monoisotopic Mass: 217.05104921
• SMILES: C1CCCCC1C(O)S(=O)(=O)O.[Na]
• Canonical SMILES: OC(S(=O)(=O)O)C1CCCCC1.[Na]
• InChI: InChI=1S/C7H14O4S.Na/c8-7(12(9,10)11)6-4-2-1-3-5-6;/h6-8H,1-5H2,(H,9,10,11)
• InChIKey: KJFDHJUZCMBTLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohexyl(hydroxy)methanesulfonic acid sodium
• IUPAC Traditional name: cyclohexyl(hydroxy)methanesulfonic acid sodium
• Synonyms: α-Hydroxy-cyclohexanemethanesulfonic Acid Monosodium Salt; α-Hydroxy-cyclohexanemethanesulfonic Acid Sodium Salt

Database IDs

• CAS Number: 36609-97-9
• PubChem SID: 164226086
• PubChem CID: 71748844

CALCULATED PROPERTIES

• Acid pKa: -0.97446454
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4733559
• LogD (pH = 7.4): -1.4733933
• Log P: 0.9030085
• Molar Refractivity: 43.8264 cm^3
• Polarizability: 18.254992 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - H825165

An intermediate in the preparation of Ciclesonide.