sodium cyclohexanesulfonate

• ChemBase ID: 152806
• Molecular Formular: C6H11NaO3S
• Molecular Mass: 186.20451
• Monoisotopic Mass: 186.03265949
• SMILES: C1CCC(CC1)S(=O)(=O)[O-].[Na+]
• Canonical SMILES: [O-]S(=O)(=O)C1CCCCC1.[Na+]
• InChI: InChI=1S/C6H12O3S.Na/c7-10(8,9)6-4-2-1-3-5-6;/h6H,1-5H2,(H,7,8,9);/q;+1/p-1
• InChIKey: DIIKAKPJAGLSOD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium cyclohexanesulfonate
• IUPAC Traditional name: sodium cyclohexanesulfonate
• Synonyms: Cyclohexanesulfonic acid sodium salt; Sodium cyclohexanesulfonate; 环己烷磺酸 钠盐; 环己烷磺酸钠

Database IDs

• CAS Number: 13893-74-8
• MDL Number: MFCD05865254
• PubChem SID: 162246949; 24846899
• PubChem CID: 23680484

CALCULATED PROPERTIES

• Acid pKa: -0.8197524
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.2330741
• LogD (pH = 7.4): -1.2331228
• Log P: 1.1432754
• Molar Refractivity: 36.6716 cm^3
• Polarizability: 15.633729 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (T)
• Impurities: ≤1% water
• Empirical Formula (Hill Notation): C6H11NaO3S

DETAILS

Sigma Aldrich - 10924

Packaging
2.5 g in glass bottle