1,1,1-trifluoro-N-[(1R,2R)-2-trifluoromethanesulfonamidocyclohexyl]methanesulfonamide

• ChemBase ID: 151815
• Molecular Formular: C8H12F6N2O4S2
• Molecular Mass: 378.3122992
• Monoisotopic Mass: 378.01426819
• SMILES: C1CC[C@H]([C@@H](C1)NS(=O)(=O)C(F)(F)F)NS(=O)(=O)C(F)(F)F
• Canonical SMILES: FC(S(=O)(=O)N[C@@H]1CCCC[C@H]1NS(=O)(=O)C(F)(F)F)(F)F
• InChI: InChI=1S/C8H12F6N2O4S2/c9-7(10,11)21(17,18)15-5-3-1-2-4-6(5)16-22(19,20)8(12,13)14/h5-6,15-16H,1-4H2/t5-,6-/m1/s1
• InChIKey: GKSGSDYYIYURPD-PHDIDXHHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-N-[(1R,2R)-2-trifluoromethanesulfonamidocyclohexyl]methanesulfonamide
• IUPAC Traditional name: 1,1,1-trifluoro-N-[(1R,2R)-2-trifluoromethanesulfonamidocyclohexyl]methanesulfonamide
• Synonyms: (1R)-trans-N,N′-1,2-Cyclohexanediylbis(1,1,1-trifluoromethanesulfonamide); (1R)-反-N,N′-1,2-环己二基双(1,1,1-三氟甲磺酰胺)

Database IDs

• CAS Number: 122833-60-7
• MDL Number: MFCD01863491
• PubChem SID: 162245961; 24866976
• PubChem CID: 11090167

CALCULATED PROPERTIES

• Acid pKa: 5.414579
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4623976
• LogD (pH = 7.4): 1.050244
• Log P: 2.8366184
• Molar Refractivity: 60.9424 cm^3
• Polarizability: 25.131323 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185-187 °C(lit.)
• Optical Rotation: [α]20/D -6.1°, c = 5 in ethanol

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 97%
• Linear Formula: (CF3SO2NH)2C6H10

DETAILS

Sigma Aldrich - 433721

Packaging
1 g in glass bottle