1,1,1-trifluoro-N-[S-(trifluoromethyl)-N-(trifluoromethylsulfonyl)sulfonimidoyl]methanesulfonamide

C3HF9N2O5S3 — CID 11775279

IUPAC1,1,1-trifluoro-N-[S-(trifluoromethyl)-N-(trifluoromethylsulfonyl)sulfonimidoyl]methanesulfonamide
SMILESO=S(=O)(N=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C3HF9N2O5S3/c4-1(5,6)20(15,13-21(16,17)2(7,8)9)14-22(18,19)3(10,11)12/h(H,13,14,15)
InChIKeyJKJIFGIHFQKYBJ-UHFFFAOYSA-N
MW412.23 g/mol
LogP1.18
Rot. Bonds3

About 1,1,1-trifluoro-N-[S-(trifluoromethyl)-N-(trifluoromethylsulfonyl)sulfonimidoyl]methanesulfonamide

1,1,1-trifluoro-N-[S-(trifluoromethyl)-N-(trifluoromethylsulfonyl)sulfonimidoyl]methanesulfonamide (PubChem CID 11775279) has the molecular formula C3HF9N2O5S3 and a molecular weight of 412.23 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[S-(trifluoromethyl)-N-(trifluoromethylsulfonyl)sulfonimidoyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[S-(trifluoromethyl)-N-(trifluoromethylsulfonyl)sulfonimidoyl]methanesulfonamide
PubChem CID11775279
Molecular FormulaC3HF9N2O5S3
Molecular Weight412.23 g/mol
Exact Mass411.89
IUPAC Name1,1,1-trifluoro-N-[S-(trifluoromethyl)-N-(trifluoromethylsulfonyl)sulfonimidoyl]methanesulfonamide
SMILESO=S(=O)(N=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C3HF9N2O5S3/c4-1(5,6)20(15,13-21(16,17)2(7,8)9)14-22(18,19)3(10,11)12/h(H,13,14,15)
InChIKeyJKJIFGIHFQKYBJ-UHFFFAOYSA-N
XLogP1.18
TPSA109.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.23
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[S-(trifluoromethyl)-N-(trifluoromethylsulfonyl)sulfonimidoyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[S-(trifluoromethyl)-N-(trifluoromethylsulfonyl)sulfonimidoyl]methanesulfonamide (CID 11775279) is 1,1,1-trifluoro-N-[S-(trifluoromethyl)-N-(trifluoromethylsulfonyl)sulfonimidoyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[S-(trifluoromethyl)-N-(trifluoromethylsulfonyl)sulfonimidoyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[S-(trifluoromethyl)-N-(trifluoromethylsulfonyl)sulfonimidoyl]methanesulfonamide is O=S(=O)(N=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-[S-(trifluoromethyl)-N-(trifluoromethylsulfonyl)sulfonimidoyl]methanesulfonamide?
The InChIKey is JKJIFGIHFQKYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3HF9N2O5S3/c4-1(5,6)20(15,13-21(16,17)2(7,8)9)14-22(18,19)3(10,11)12/h(H,13,14,15).
What are the key properties of 1,1,1-trifluoro-N-[S-(trifluoromethyl)-N-(trifluoromethylsulfonyl)sulfonimidoyl]methanesulfonamide?
1,1,1-trifluoro-N-[S-(trifluoromethyl)-N-(trifluoromethylsulfonyl)sulfonimidoyl]methanesulfonamide has a molecular weight of 412.23 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[S-(trifluoromethyl)-N-(trifluoromethylsulfonyl)sulfonimidoyl]methanesulfonamide is sourced from PubChem (CID 11775279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).