N-(2H11)cyclohexylsulfamic acid

• ChemBase ID: 165155
• Molecular Formular: C6H13NO3S
• Molecular Mass: 179.23732
• Monoisotopic Mass: 179.06161428
• SMILES: C1CCCC(C1)NS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)NC1CCCCC1
• InChI: InChI=1S/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10)
• InChIKey: HCAJEUSONLESMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(^2H₁₁)cyclohexylsulfamic acid
• IUPAC Traditional name: N-(^2H₁₁)cyclohexylsulfamic acid
• Synonyms: N-(Cyclohexyl-d11)sulfamic Acid; (Cyclohexane-d11)sulfamic Acid; (Cyclohexyl-d11)amidosulfuric Acid; (Cyclohexyl-d11)aminesulfonic Acid; Hexamic Acid-d11; NSC 220327-d11; Polycat 200-d11; Cyclamic Acid-d11

Database IDs

• PubChem SID: 162259288
• PubChem CID: 46781088

CALCULATED PROPERTIES

• Acid pKa: -0.8301796
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7698321
• LogD (pH = 7.4): -1.7698804
• Log P: 0.6065186
• Molar Refractivity: 41.2171 cm^3
• Polarizability: 17.082563 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 167-169°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - C987722

Labelled Cyclamic acid. A non-nutritive sweetener.

REFERENCES

• Taylor, et al.: Food Cosmet. Toxicol., 6, 313 (1968)
• Brantom, et al.: Food Cosmet. Toxicol., 11, 735 (1968)