1-[bis(trifluoromethylsulfonyl)methylsulfonyl]ethane

C5H6F6O6S3 — CID 89277222

IUPAC1-[bis(trifluoromethylsulfonyl)methylsulfonyl]ethane
SMILESCCS(=O)(=O)C(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H6F6O6S3/c1-2-18(12,13)3(19(14,15)4(6,7)8)20(16,17)5(9,10)11/h3H,2H2,1H3
InChIKeyNGEWHKMUCBSCTD-UHFFFAOYSA-N
MW372.29 g/mol
LogP0.57
Rot. Bonds4

About 1-[bis(trifluoromethylsulfonyl)methylsulfonyl]ethane

1-[bis(trifluoromethylsulfonyl)methylsulfonyl]ethane (PubChem CID 89277222) has the molecular formula C5H6F6O6S3 and a molecular weight of 372.29 g/mol. Its IUPAC name is 1-[bis(trifluoromethylsulfonyl)methylsulfonyl]ethane.

Molecular Properties

Compound Name1-[bis(trifluoromethylsulfonyl)methylsulfonyl]ethane
PubChem CID89277222
Molecular FormulaC5H6F6O6S3
Molecular Weight372.29 g/mol
Exact Mass371.92
IUPAC Name1-[bis(trifluoromethylsulfonyl)methylsulfonyl]ethane
SMILESCCS(=O)(=O)C(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H6F6O6S3/c1-2-18(12,13)3(19(14,15)4(6,7)8)20(16,17)5(9,10)11/h3H,2H2,1H3
InChIKeyNGEWHKMUCBSCTD-UHFFFAOYSA-N
XLogP0.57
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.29
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;sulfane
CID 175721690
methane;trifluoro-[methylsulfonyl(trifluoromethylsulfonyl)methyl]sulfonylmethane
CID 157404640
3-fluoro-1,1-bis(trifluoromethylsulfonyl)propane
CID 139244935
1-(trifluoromethylsulfonyl)ethanol
CID 126732557
3-ethylsulfonyl-4,4,4-trifluorobutan-1-amine
CID 64696760
1-(1,1-difluoropropylsulfonyl)-1,1-difluoropropane
CID 87625513
1-[bis(1,1,2,2,2-pentafluoroethylsulfonyl)methylsulfonyl]-1,1,2,2,2-pentafluoroethane
CID 59409367
bis(trifluoromethylsulfonyl)methylsulfonyl-trifluoromethane;[chloro(trifluoromethylsulfonyl)methyl]sulfonyl-trifluoromethane;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;trifluoro(trifluoromethylsulfonylmethylsulfonyl)methane
CID 171932746
3-(trifluoromethylsulfonyl)hexanoic acid
CID 87454737
1-(1,1,2,2,2-pentafluoroethylsulfonyl)-1-(trifluoromethylsulfonyl)pentan-3-ol
CID 88964966
1,2-difluoropropane;trifluoromethanesulfonyl chloride
CID 87990471
1,1,1-trifluoro-2-(trifluoromethyl)-4,4-bis(trifluoromethylsulfonyl)butane
CID 139244923

Frequently Asked Questions

What is the IUPAC name of 1-[bis(trifluoromethylsulfonyl)methylsulfonyl]ethane?
The IUPAC name of 1-[bis(trifluoromethylsulfonyl)methylsulfonyl]ethane (CID 89277222) is 1-[bis(trifluoromethylsulfonyl)methylsulfonyl]ethane.
What is the SMILES notation for 1-[bis(trifluoromethylsulfonyl)methylsulfonyl]ethane?
The canonical SMILES for 1-[bis(trifluoromethylsulfonyl)methylsulfonyl]ethane is CCS(=O)(=O)C(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-[bis(trifluoromethylsulfonyl)methylsulfonyl]ethane?
The InChIKey is NGEWHKMUCBSCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F6O6S3/c1-2-18(12,13)3(19(14,15)4(6,7)8)20(16,17)5(9,10)11/h3H,2H2,1H3.
What are the key properties of 1-[bis(trifluoromethylsulfonyl)methylsulfonyl]ethane?
1-[bis(trifluoromethylsulfonyl)methylsulfonyl]ethane has a molecular weight of 372.29 g/mol, XLogP of 0.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(trifluoromethylsulfonyl)methylsulfonyl]ethane is sourced from PubChem (CID 89277222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).