calcium bis(N-cyclohexylsulfamate)

• ChemBase ID: 109797
• Molecular Formular: C12H24CaN2O6S2
• Molecular Mass: 396.53676
• Monoisotopic Mass: 396.07016948
• SMILES: [Ca+2].[O-]S(=O)(=O)NC1CCCCC1.[O-]S(=O)(=O)NC1CCCCC1
• Canonical SMILES: [O-]S(=O)(=O)NC1CCCCC1.[O-]S(=O)(=O)NC1CCCCC1.[Ca+2]
• InChI: InChI=1S/2C6H13NO3S.Ca/c2*8-11(9,10)7-6-4-2-1-3-5-6;/h2*6-7H,1-5H2,(H,8,9,10);/q;;+2/p-2
• InChIKey: UKLJMHXGZUJRTL-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium bis(N-cyclohexylsulfamate)
• IUPAC Traditional name: calcium(2+) dicyclohexylsulfamate
• Synonyms: CALCIUM CYCLAMATE

Database IDs

• CAS Number: 139-06-0
• PubChem SID: 162089325
• PubChem CID: 8752

CALCULATED PROPERTIES

• Acid pKa: -0.8301796
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7698321
• LogD (pH = 7.4): -1.7698804
• Log P: 0.6065186
• Molar Refractivity: 40.0954 cm^3
• Polarizability: 16.798344 Å^3
• Polar Surface Area: 69.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05212617

MP Biomedicals Rare Chemical collection