1,1,1-trifluoro-3-methylsulfonyl-3-(3,3,3-trifluoro-1-methylsulfonylpropoxy)propane

C8H12F6O5S2 — CID 177256280

IUPAC1,1,1-trifluoro-3-methylsulfonyl-3-(3,3,3-trifluoro-1-methylsulfonylpropoxy)propane
SMILESCS(=O)(=O)C(CC(F)(F)F)OC(CC(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C8H12F6O5S2/c1-20(15,16)5(3-7(9,10)11)19-6(21(2,17)18)4-8(12,13)14/h5-6H,3-4H2,1-2H3
InChIKeyUMOGSTHARMGPRF-UHFFFAOYSA-N
MW366.30 g/mol
LogP1.65
Rot. Bonds6

About 1,1,1-trifluoro-3-methylsulfonyl-3-(3,3,3-trifluoro-1-methylsulfonylpropoxy)propane

1,1,1-trifluoro-3-methylsulfonyl-3-(3,3,3-trifluoro-1-methylsulfonylpropoxy)propane (PubChem CID 177256280) has the molecular formula C8H12F6O5S2 and a molecular weight of 366.30 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-methylsulfonyl-3-(3,3,3-trifluoro-1-methylsulfonylpropoxy)propane.

Molecular Properties

Compound Name1,1,1-trifluoro-3-methylsulfonyl-3-(3,3,3-trifluoro-1-methylsulfonylpropoxy)propane
PubChem CID177256280
Molecular FormulaC8H12F6O5S2
Molecular Weight366.30 g/mol
Exact Mass366.00
IUPAC Name1,1,1-trifluoro-3-methylsulfonyl-3-(3,3,3-trifluoro-1-methylsulfonylpropoxy)propane
SMILESCS(=O)(=O)C(CC(F)(F)F)OC(CC(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C8H12F6O5S2/c1-20(15,16)5(3-7(9,10)11)19-6(21(2,17)18)4-8(12,13)14/h5-6H,3-4H2,1-2H3
InChIKeyUMOGSTHARMGPRF-UHFFFAOYSA-N
XLogP1.65
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.30
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,1,1,2,2,3,3-Heptafluoro-3-[(2-{2-[(1,1,2,2,3,3,3-heptafluoropropyl)sulfonyl]ethoxy}ethyl)sulfonyl]propane
CID 3562261
3-Methylsulfonylpropyl trifluoromethanesulfonate
CID 14868730
4,4-Bis(trifluoromethylsulfonyl)butan-2-yl 1,1-difluoroethanesulfonate
CID 58195634
4,4-Bis(trifluoromethylsulfonyl)butan-2-yl methanesulfonate
CID 58195645
4,4-Bis(trifluoromethylsulfonyl)butan-2-yl 1,1,2,2,3,3-hexafluorobutane-1-sulfonate
CID 58195760
3-Propoxy-1,1-bis(trifluoromethylsulfonyl)propane
CID 88530659
4,4-Bis(trifluoromethylsulfonyl)butan-2-yl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 89000441
1,1,1,2,2-Pentafluoro-5-(2-methoxyethylsulfonyl)hexane
CID 89049886
3-Methyl-4-propoxy-1,1-bis(trifluoromethylsulfonyl)butane
CID 89575228
4,4-Bis(trifluoromethylsulfonyl)butan-2-yl 1,1,2,2,2-pentafluoroethanesulfonate
CID 89899173
1-(Fluoromethylsulfonyl)-3-propoxy-1-(trifluoromethylsulfonyl)propane
CID 117743740
2-[3,3-Bis(trifluoromethylsulfonyl)propoxy]ethyl-trichloro-lambda4-sulfane
CID 126660357

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-methylsulfonyl-3-(3,3,3-trifluoro-1-methylsulfonylpropoxy)propane?
The IUPAC name of 1,1,1-trifluoro-3-methylsulfonyl-3-(3,3,3-trifluoro-1-methylsulfonylpropoxy)propane (CID 177256280) is 1,1,1-trifluoro-3-methylsulfonyl-3-(3,3,3-trifluoro-1-methylsulfonylpropoxy)propane.
What is the SMILES notation for 1,1,1-trifluoro-3-methylsulfonyl-3-(3,3,3-trifluoro-1-methylsulfonylpropoxy)propane?
The canonical SMILES for 1,1,1-trifluoro-3-methylsulfonyl-3-(3,3,3-trifluoro-1-methylsulfonylpropoxy)propane is CS(=O)(=O)C(CC(F)(F)F)OC(CC(F)(F)F)S(C)(=O)=O.
What is the InChIKey of 1,1,1-trifluoro-3-methylsulfonyl-3-(3,3,3-trifluoro-1-methylsulfonylpropoxy)propane?
The InChIKey is UMOGSTHARMGPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F6O5S2/c1-20(15,16)5(3-7(9,10)11)19-6(21(2,17)18)4-8(12,13)14/h5-6H,3-4H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-3-methylsulfonyl-3-(3,3,3-trifluoro-1-methylsulfonylpropoxy)propane?
1,1,1-trifluoro-3-methylsulfonyl-3-(3,3,3-trifluoro-1-methylsulfonylpropoxy)propane has a molecular weight of 366.30 g/mol, XLogP of 1.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-methylsulfonyl-3-(3,3,3-trifluoro-1-methylsulfonylpropoxy)propane is sourced from PubChem (CID 177256280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).