1,1,1-trifluoro-N-nitro-N-(trifluoromethylsulfonyl)methanesulfonamide

C2F6N2O6S2 — CID 165344300

IUPAC1,1,1-trifluoro-N-nitro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESO=[N+]([O-])N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C2F6N2O6S2/c3-1(4,5)17(13,14)10(9(11)12)18(15,16)2(6,7)8
InChIKeyLJGVUDDUXYGYLN-UHFFFAOYSA-N
MW326.15 g/mol
LogP0.18
Rot. Bonds3

About 1,1,1-trifluoro-N-nitro-N-(trifluoromethylsulfonyl)methanesulfonamide

1,1,1-trifluoro-N-nitro-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 165344300) has the molecular formula C2F6N2O6S2 and a molecular weight of 326.15 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-nitro-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-nitro-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID165344300
Molecular FormulaC2F6N2O6S2
Molecular Weight326.15 g/mol
Exact Mass325.91
IUPAC Name1,1,1-trifluoro-N-nitro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESO=[N+]([O-])N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C2F6N2O6S2/c3-1(4,5)17(13,14)10(9(11)12)18(15,16)2(6,7)8
InChIKeyLJGVUDDUXYGYLN-UHFFFAOYSA-N
XLogP0.18
TPSA114.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

lithium N,N-bis(trifluoromethylsulfonyl)sulfamate
CID 153347503
N,N-bis(trifluoromethylsulfonyl)sulfamoyl fluoride
CID 142567075
1,1,1-trifluoro-N-(2-hydroxyethyl)-N-methylmethanesulfonamide
CID 60961276
1,1,1-trifluoro-N,N-bis(trimethylstannyl)methanesulfonamide
CID 16693233
CID 154102702
CID 154102702
N,1,1,1-tetrafluoro-N-methylsulfonylmethanesulfonamide
CID 87434293
1-fluoro-1-nitroethanol
CID 19069852
sodium;sulfuric acid;nitrate
CID 131742416
pentakis(trifluoromethanesulfonate);vanadium
CID 140617079
scandium(3+);bis(trifluoromethanesulfonate)
CID 135121751
silver;ethane-1,2-diol;nitrate
CID 87126324
CID 170997250
CID 170997250

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-nitro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-nitro-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 165344300) is 1,1,1-trifluoro-N-nitro-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-nitro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-nitro-N-(trifluoromethylsulfonyl)methanesulfonamide is O=[N+]([O-])N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-nitro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is LJGVUDDUXYGYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C2F6N2O6S2/c3-1(4,5)17(13,14)10(9(11)12)18(15,16)2(6,7)8.
What are the key properties of 1,1,1-trifluoro-N-nitro-N-(trifluoromethylsulfonyl)methanesulfonamide?
1,1,1-trifluoro-N-nitro-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 326.15 g/mol, XLogP of 0.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-nitro-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 165344300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).