3-methyl-1-(trifluoromethylsulfonyl)butane

C6H11F3O2S — CID 20755085

IUPAC3-methyl-1-(trifluoromethylsulfonyl)butane
SMILESCC(C)CCS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H11F3O2S/c1-5(2)3-4-12(10,11)6(7,8)9/h5H,3-4H2,1-2H3
InChIKeyRGZHVIYPOPHOFE-UHFFFAOYSA-N
MW204.21 g/mol
LogP1.97
Rot. Bonds3

About 3-methyl-1-(trifluoromethylsulfonyl)butane

3-methyl-1-(trifluoromethylsulfonyl)butane (PubChem CID 20755085) has the molecular formula C6H11F3O2S and a molecular weight of 204.21 g/mol. Its IUPAC name is 3-methyl-1-(trifluoromethylsulfonyl)butane.

Molecular Properties

Compound Name3-methyl-1-(trifluoromethylsulfonyl)butane
PubChem CID20755085
Molecular FormulaC6H11F3O2S
Molecular Weight204.21 g/mol
Exact Mass204.04
IUPAC Name3-methyl-1-(trifluoromethylsulfonyl)butane
SMILESCC(C)CCS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H11F3O2S/c1-5(2)3-4-12(10,11)6(7,8)9/h5H,3-4H2,1-2H3
InChIKeyRGZHVIYPOPHOFE-UHFFFAOYSA-N
XLogP1.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.21
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-Butyl trifluormethyl sulfone
CID 3744093
Trifluoromethyl propyl sulfone
CID 54326780
3-(Trifluoromethyl)tetrahydrothiophene 1,1-dioxide
CID 67291233
1,1,1-Trifluoro-3-(methanesulfonyl)propane
CID 71356948
4,4-Difluoro-2-methylbutane-1-sulfonyl chloride
CID 84722343
4,4,4-Trifluoro-2-methylbutane-1-sulfonyl chloride
CID 84725559
4,4-Difluoro-3-methylbutane-1-sulfonyl chloride
CID 138040630
1-(Trifluoromethylsulfonyl)butane
CID 155936513
(3S)-3-(trifluoromethyl)thiolane 1,1-dioxide
CID 162403181
1-(2,2,2-Trifluoroethylsulfonyl)butane
CID 13096090
2-(2,2,2-Trifluoroethylsulfonyl)butane
CID 20811122
2-Methyl-2-(2,2,2-trifluoroethylsulfonyl)propane
CID 22958646

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(trifluoromethylsulfonyl)butane?
The IUPAC name of 3-methyl-1-(trifluoromethylsulfonyl)butane (CID 20755085) is 3-methyl-1-(trifluoromethylsulfonyl)butane.
What is the SMILES notation for 3-methyl-1-(trifluoromethylsulfonyl)butane?
The canonical SMILES for 3-methyl-1-(trifluoromethylsulfonyl)butane is CC(C)CCS(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-methyl-1-(trifluoromethylsulfonyl)butane?
The InChIKey is RGZHVIYPOPHOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F3O2S/c1-5(2)3-4-12(10,11)6(7,8)9/h5H,3-4H2,1-2H3.
What are the key properties of 3-methyl-1-(trifluoromethylsulfonyl)butane?
3-methyl-1-(trifluoromethylsulfonyl)butane has a molecular weight of 204.21 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(trifluoromethylsulfonyl)butane is sourced from PubChem (CID 20755085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).