1,1,1-trifluoro-4-(2,2,2-trifluoroethylsulfonyl)butane

C6H8F6O2S — CID 58220269

IUPAC1,1,1-trifluoro-4-(2,2,2-trifluoroethylsulfonyl)butane
SMILESO=S(=O)(CCCC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C6H8F6O2S/c7-5(8,9)2-1-3-15(13,14)4-6(10,11)12/h1-4H2
InChIKeySMQBIPWBLNRKCF-UHFFFAOYSA-N
MW258.18 g/mol
LogP2.31
Rot. Bonds4

About 1,1,1-trifluoro-4-(2,2,2-trifluoroethylsulfonyl)butane

1,1,1-trifluoro-4-(2,2,2-trifluoroethylsulfonyl)butane (PubChem CID 58220269) has the molecular formula C6H8F6O2S and a molecular weight of 258.18 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(2,2,2-trifluoroethylsulfonyl)butane.

Molecular Properties

Compound Name1,1,1-trifluoro-4-(2,2,2-trifluoroethylsulfonyl)butane
PubChem CID58220269
Molecular FormulaC6H8F6O2S
Molecular Weight258.18 g/mol
Exact Mass258.01
IUPAC Name1,1,1-trifluoro-4-(2,2,2-trifluoroethylsulfonyl)butane
SMILESO=S(=O)(CCCC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C6H8F6O2S/c7-5(8,9)2-1-3-15(13,14)4-6(10,11)12/h1-4H2
InChIKeySMQBIPWBLNRKCF-UHFFFAOYSA-N
XLogP2.31
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.18
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-(2,2,2-trifluoroethylsulfonyl)butane?
The IUPAC name of 1,1,1-trifluoro-4-(2,2,2-trifluoroethylsulfonyl)butane (CID 58220269) is 1,1,1-trifluoro-4-(2,2,2-trifluoroethylsulfonyl)butane.
What is the SMILES notation for 1,1,1-trifluoro-4-(2,2,2-trifluoroethylsulfonyl)butane?
The canonical SMILES for 1,1,1-trifluoro-4-(2,2,2-trifluoroethylsulfonyl)butane is O=S(=O)(CCCC(F)(F)F)CC(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-(2,2,2-trifluoroethylsulfonyl)butane?
The InChIKey is SMQBIPWBLNRKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F6O2S/c7-5(8,9)2-1-3-15(13,14)4-6(10,11)12/h1-4H2.
What are the key properties of 1,1,1-trifluoro-4-(2,2,2-trifluoroethylsulfonyl)butane?
1,1,1-trifluoro-4-(2,2,2-trifluoroethylsulfonyl)butane has a molecular weight of 258.18 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-(2,2,2-trifluoroethylsulfonyl)butane is sourced from PubChem (CID 58220269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).