1-methylsulfonyl-1-(trifluoromethylsulfonyl)ethane

C4H7F3O4S2 — CID 13352484

IUPAC1-methylsulfonyl-1-(trifluoromethylsulfonyl)ethane
SMILESCC(S(C)(=O)=O)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C4H7F3O4S2/c1-3(12(2,8)9)13(10,11)4(5,6)7/h3H,1-2H3
InChIKeyMNWOQBOOFQIVLJ-UHFFFAOYSA-N
MW240.22 g/mol
LogP0.31
Rot. Bonds2

About 1-methylsulfonyl-1-(trifluoromethylsulfonyl)ethane

1-methylsulfonyl-1-(trifluoromethylsulfonyl)ethane (PubChem CID 13352484) has the molecular formula C4H7F3O4S2 and a molecular weight of 240.22 g/mol. Its IUPAC name is 1-methylsulfonyl-1-(trifluoromethylsulfonyl)ethane.

Molecular Properties

Compound Name1-methylsulfonyl-1-(trifluoromethylsulfonyl)ethane
PubChem CID13352484
Molecular FormulaC4H7F3O4S2
Molecular Weight240.22 g/mol
Exact Mass239.97
IUPAC Name1-methylsulfonyl-1-(trifluoromethylsulfonyl)ethane
SMILESCC(S(C)(=O)=O)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C4H7F3O4S2/c1-3(12(2,8)9)13(10,11)4(5,6)7/h3H,1-2H3
InChIKeyMNWOQBOOFQIVLJ-UHFFFAOYSA-N
XLogP0.31
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Trifluoromethanesulphonylethane
CID 18551361
1,1-Bis(trifluoromethylsulfonyl)propane
CID 53834884
1,1-Difluoro-3,3-bis(trifluoromethylsulfonyl)propane
CID 139244924
1,1,3-Tris(trifluoromethylsulfonyl)propane
CID 139244926
1,1,1-Trifluoro-4,4-bis(trifluoromethylsulfonyl)butane
CID 139244934
3-Fluoro-1,1-bis(trifluoromethylsulfonyl)propane
CID 139244935
Ethyl(dimethyl)sulfanium;trifluoromethanesulfonate
CID 11195810
4,4,5,5-Tetrafluoro-2-methyl-1,3-dithiolane 1,1,3,3-tetraoxide
CID 15191412
Trifluoromethylsulfonyl ethanesulfonate
CID 15557269
[Ethyl(dimethyl)-lambda4-sulfanyl] trifluoromethanesulfonate
CID 15798008
2-Ethylsulfonyl-1,1,1-trifluoroethane
CID 17887963
1,1,1-Trifluoro-2-methylsulfonylethane
CID 20513524

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-1-(trifluoromethylsulfonyl)ethane?
The IUPAC name of 1-methylsulfonyl-1-(trifluoromethylsulfonyl)ethane (CID 13352484) is 1-methylsulfonyl-1-(trifluoromethylsulfonyl)ethane.
What is the SMILES notation for 1-methylsulfonyl-1-(trifluoromethylsulfonyl)ethane?
The canonical SMILES for 1-methylsulfonyl-1-(trifluoromethylsulfonyl)ethane is CC(S(C)(=O)=O)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-methylsulfonyl-1-(trifluoromethylsulfonyl)ethane?
The InChIKey is MNWOQBOOFQIVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7F3O4S2/c1-3(12(2,8)9)13(10,11)4(5,6)7/h3H,1-2H3.
What are the key properties of 1-methylsulfonyl-1-(trifluoromethylsulfonyl)ethane?
1-methylsulfonyl-1-(trifluoromethylsulfonyl)ethane has a molecular weight of 240.22 g/mol, XLogP of 0.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-1-(trifluoromethylsulfonyl)ethane is sourced from PubChem (CID 13352484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).