N-cyano-1,1,1-trifluoromethanesulfonamide;methane;1-(trifluoromethylsulfonyl)ethane

C6H9F6N2O4S2- — CID 160964982

IUPACN-cyano-1,1,1-trifluoromethanesulfonamide;methane;1-(trifluoromethylsulfonyl)ethane
SMILESC.C[CH-]S(=O)(=O)C(F)(F)F.N#CNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C3H4F3O2S.C2HF3N2O2S.CH4/c1-2-9(7,8)3(4,5)6;3-2(4,5)10(8,9)7-1-6;/h2H,1H3;7H;1H4/q-1;;
InChIKeySXMRPWPZQKAUME-UHFFFAOYSA-N
MW351.27 g/mol
LogP1.65
Rot. Bonds2

About N-cyano-1,1,1-trifluoromethanesulfonamide;methane;1-(trifluoromethylsulfonyl)ethane

N-cyano-1,1,1-trifluoromethanesulfonamide;methane;1-(trifluoromethylsulfonyl)ethane (PubChem CID 160964982) has the molecular formula C6H9F6N2O4S2- and a molecular weight of 351.27 g/mol. Its IUPAC name is N-cyano-1,1,1-trifluoromethanesulfonamide;methane;1-(trifluoromethylsulfonyl)ethane.

Molecular Properties

Compound NameN-cyano-1,1,1-trifluoromethanesulfonamide;methane;1-(trifluoromethylsulfonyl)ethane
PubChem CID160964982
Molecular FormulaC6H9F6N2O4S2-
Molecular Weight351.27 g/mol
Exact Mass350.99
IUPAC NameN-cyano-1,1,1-trifluoromethanesulfonamide;methane;1-(trifluoromethylsulfonyl)ethane
SMILESC.C[CH-]S(=O)(=O)C(F)(F)F.N#CNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C3H4F3O2S.C2HF3N2O2S.CH4/c1-2-9(7,8)3(4,5)6;3-2(4,5)10(8,9)7-1-6;/h2H,1H3;7H;1H4/q-1;;
InChIKeySXMRPWPZQKAUME-UHFFFAOYSA-N
XLogP1.65
TPSA104.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.27
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

5-azoniaspiro[4.5]decane;N-cyano-1,1,1-trifluoromethanesulfonamide
CID 161425189
N-cyano-1,1,1-trifluoromethanesulfonamide;1-methyl-1-propylpyrrolidin-1-ium
CID 158815033
N-cyano-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonamide
CID 100975647
copper;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;hydrate
CID 175971884
acetonitrile;cobalt;bis(trifluoromethanesulfonamide)
CID 175334387
acetonitrile;scandium(3+);tris(trifluoromethanesulfonate)
CID 174984454
tetrakis(acetonitrile);copper;trifluoromethanesulfonate
CID 15900616
tetrakis(acetonitrile);palladium(2+);trifluoromethanesulfonate
CID 169446995
indium(3+);bis(1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide)
CID 131725280
N-methylmethanamine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 171932401
copper;bis(1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide)
CID 161328389
nonane;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 175845377

Frequently Asked Questions

What is the IUPAC name of N-cyano-1,1,1-trifluoromethanesulfonamide;methane;1-(trifluoromethylsulfonyl)ethane?
The IUPAC name of N-cyano-1,1,1-trifluoromethanesulfonamide;methane;1-(trifluoromethylsulfonyl)ethane (CID 160964982) is N-cyano-1,1,1-trifluoromethanesulfonamide;methane;1-(trifluoromethylsulfonyl)ethane.
What is the SMILES notation for N-cyano-1,1,1-trifluoromethanesulfonamide;methane;1-(trifluoromethylsulfonyl)ethane?
The canonical SMILES for N-cyano-1,1,1-trifluoromethanesulfonamide;methane;1-(trifluoromethylsulfonyl)ethane is C.C[CH-]S(=O)(=O)C(F)(F)F.N#CNS(=O)(=O)C(F)(F)F.
What is the InChIKey of N-cyano-1,1,1-trifluoromethanesulfonamide;methane;1-(trifluoromethylsulfonyl)ethane?
The InChIKey is SXMRPWPZQKAUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4F3O2S.C2HF3N2O2S.CH4/c1-2-9(7,8)3(4,5)6;3-2(4,5)10(8,9)7-1-6;/h2H,1H3;7H;1H4/q-1;;.
What are the key properties of N-cyano-1,1,1-trifluoromethanesulfonamide;methane;1-(trifluoromethylsulfonyl)ethane?
N-cyano-1,1,1-trifluoromethanesulfonamide;methane;1-(trifluoromethylsulfonyl)ethane has a molecular weight of 351.27 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-1,1,1-trifluoromethanesulfonamide;methane;1-(trifluoromethylsulfonyl)ethane is sourced from PubChem (CID 160964982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).