trifluoromethanesulfinate;trimethyl-[(trifluoromethylsulfonylamino)methyl]azanium

C6H12F6N2O4S2 — CID 141239021

IUPACtrifluoromethanesulfinate;trimethyl-[(trifluoromethylsulfonylamino)methyl]azanium
SMILESC[N+](C)(C)CNS(=O)(=O)C(F)(F)F.O=S([O-])C(F)(F)F
InChIInChI=1S/C5H12F3N2O2S.CHF3O2S/c1-10(2,3)4-9-13(11,12)5(6,7)8;2-1(3,4)7(5)6/h9H,4H2,1-3H3;(H,5,6)/q+1;/p-1
InChIKeyJPXPEDNXIQECII-UHFFFAOYSA-M
MW354.29 g/mol
LogP0.47
Rot. Bonds3

About trifluoromethanesulfinate;trimethyl-[(trifluoromethylsulfonylamino)methyl]azanium

trifluoromethanesulfinate;trimethyl-[(trifluoromethylsulfonylamino)methyl]azanium (PubChem CID 141239021) has the molecular formula C6H12F6N2O4S2 and a molecular weight of 354.29 g/mol. Its IUPAC name is trifluoromethanesulfinate;trimethyl-[(trifluoromethylsulfonylamino)methyl]azanium.

Molecular Properties

Compound Nametrifluoromethanesulfinate;trimethyl-[(trifluoromethylsulfonylamino)methyl]azanium
PubChem CID141239021
Molecular FormulaC6H12F6N2O4S2
Molecular Weight354.29 g/mol
Exact Mass354.01
IUPAC Nametrifluoromethanesulfinate;trimethyl-[(trifluoromethylsulfonylamino)methyl]azanium
SMILESC[N+](C)(C)CNS(=O)(=O)C(F)(F)F.O=S([O-])C(F)(F)F
InChIInChI=1S/C5H12F3N2O2S.CHF3O2S/c1-10(2,3)4-9-13(11,12)5(6,7)8;2-1(3,4)7(5)6/h9H,4H2,1-3H3;(H,5,6)/q+1;/p-1
InChIKeyJPXPEDNXIQECII-UHFFFAOYSA-M
XLogP0.47
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

Tetramethylammonium bis(trifluoromethanesulfonyl)imide
CID 87457638
Dimethylammonium bis(trifluoromethylsulfonyl)imide
CID 129695776
Trimethylammonium bis(trifluoromethane sulfonyl)imide
CID 129773887
N,N-bis[(trifluoromethylsulfonyl)aminomethyl]-trifluoromethanesulfonamide
CID 129751024
[(Dimethylamino)methyl]dimethylazanium bis(trifluoromethanesulfonyl)amide
CID 139049227
N,N-dimethylmethanamine;bis(trifluoromethanesulfonamide)
CID 87669612
N,N-dimethylmethanamine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 92003834
N,N-dimethylmethanamine;N-(trifluoromethylsulfonyl)sulfamoyl fluoride
CID 118659645
tetramethylazanium;N-(trifluoromethylsulfonyl)sulfamoyl fluoride
CID 118659677
N-(trifluoromethylsulfonyl)sulfamate;trimethylazanium
CID 139431093
N-methylmethanamine;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 171932401
Trimethyl-[(trifluoromethylsulfonylamino)methyl]azanium
CID 141239022

Frequently Asked Questions

What is the IUPAC name of trifluoromethanesulfinate;trimethyl-[(trifluoromethylsulfonylamino)methyl]azanium?
The IUPAC name of trifluoromethanesulfinate;trimethyl-[(trifluoromethylsulfonylamino)methyl]azanium (CID 141239021) is trifluoromethanesulfinate;trimethyl-[(trifluoromethylsulfonylamino)methyl]azanium.
What is the SMILES notation for trifluoromethanesulfinate;trimethyl-[(trifluoromethylsulfonylamino)methyl]azanium?
The canonical SMILES for trifluoromethanesulfinate;trimethyl-[(trifluoromethylsulfonylamino)methyl]azanium is C[N+](C)(C)CNS(=O)(=O)C(F)(F)F.O=S([O-])C(F)(F)F.
What is the InChIKey of trifluoromethanesulfinate;trimethyl-[(trifluoromethylsulfonylamino)methyl]azanium?
The InChIKey is JPXPEDNXIQECII-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H12F3N2O2S.CHF3O2S/c1-10(2,3)4-9-13(11,12)5(6,7)8;2-1(3,4)7(5)6/h9H,4H2,1-3H3;(H,5,6)/q+1;/p-1.
What are the key properties of trifluoromethanesulfinate;trimethyl-[(trifluoromethylsulfonylamino)methyl]azanium?
trifluoromethanesulfinate;trimethyl-[(trifluoromethylsulfonylamino)methyl]azanium has a molecular weight of 354.29 g/mol, XLogP of 0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethanesulfinate;trimethyl-[(trifluoromethylsulfonylamino)methyl]azanium is sourced from PubChem (CID 141239021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).