1-(2,2,2-trifluoroethylsulfonyl)butane

C6H11F3O2S — CID 13096090

IUPAC1-(2,2,2-trifluoroethylsulfonyl)butane
SMILESCCCCS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C6H11F3O2S/c1-2-3-4-12(10,11)5-6(7,8)9/h2-5H2,1H3
InChIKeyIDWSLTXNLODXGS-UHFFFAOYSA-N
MW204.21 g/mol
LogP1.76
Rot. Bonds4

About 1-(2,2,2-trifluoroethylsulfonyl)butane

1-(2,2,2-trifluoroethylsulfonyl)butane (PubChem CID 13096090) has the molecular formula C6H11F3O2S and a molecular weight of 204.21 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroethylsulfonyl)butane.

Molecular Properties

Compound Name1-(2,2,2-trifluoroethylsulfonyl)butane
PubChem CID13096090
Molecular FormulaC6H11F3O2S
Molecular Weight204.21 g/mol
Exact Mass204.04
IUPAC Name1-(2,2,2-trifluoroethylsulfonyl)butane
SMILESCCCCS(=O)(=O)CC(F)(F)F
InChIInChI=1S/C6H11F3O2S/c1-2-3-4-12(10,11)5-6(7,8)9/h2-5H2,1H3
InChIKeyIDWSLTXNLODXGS-UHFFFAOYSA-N
XLogP1.76
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.21
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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1-ethylsulfonylheptane
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butane-1-sulfonamide;trifluoromethanesulfonamide
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trifluoromethyl butane-1-sulfonate
CID 87163996
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2-(butylsulfonylmethyl)-3,3,3-trifluoropropanenitrile
CID 103372441
N-butyl-2,2,2-trifluoro-N-propylethanesulfonamide
CID 89281546
1-(nonylsulfonylmethylsulfonyl)nonane
CID 139912693
1,1,1-trifluoro-4-(4,4,4-trifluorobutylsulfonyl)butane
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Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroethylsulfonyl)butane?
The IUPAC name of 1-(2,2,2-trifluoroethylsulfonyl)butane (CID 13096090) is 1-(2,2,2-trifluoroethylsulfonyl)butane.
What is the SMILES notation for 1-(2,2,2-trifluoroethylsulfonyl)butane?
The canonical SMILES for 1-(2,2,2-trifluoroethylsulfonyl)butane is CCCCS(=O)(=O)CC(F)(F)F.
What is the InChIKey of 1-(2,2,2-trifluoroethylsulfonyl)butane?
The InChIKey is IDWSLTXNLODXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F3O2S/c1-2-3-4-12(10,11)5-6(7,8)9/h2-5H2,1H3.
What are the key properties of 1-(2,2,2-trifluoroethylsulfonyl)butane?
1-(2,2,2-trifluoroethylsulfonyl)butane has a molecular weight of 204.21 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroethylsulfonyl)butane is sourced from PubChem (CID 13096090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).