Home > Compound List > Compound details
122833-60-7 molecular structure
click picture or here to close

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 and InChIs

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

Cite this record

CBID:151815 http://www.chembase.cn/molecule-151815.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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)
CAS Number
122833-60-7
MDL Number
MFCD01863491
PubChem SID
24866976
162245961
PubChem CID
11090167

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
433721 external link Add to cart Please log in.
Data Source Data ID
PubChem 11090167 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.414579  H Acceptors
H Donor LogD (pH = 5.5) 2.4623976 
LogD (pH = 7.4) 1.050244  Log P 2.8366184 
Molar Refractivity 60.9424 cm3 Polarizability 25.131323 Å3
Polar Surface Area 92.34 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
185-187 °C(lit.) expand Show data source
Optical Rotation
[α]20/D -6.1°, c = 5 in ethanol expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Linear Formula
(CF3SO2NH)2C6H10 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 433721 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle