2-butan-2-yl-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane

C18H25F3O3S — CID 123340007

IUPAC2-butan-2-yl-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
SMILESCCC(C)C1CC(CC)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C18H25F3O3S/c1-4-13(3)16-12-17(5-2,9-10-24-16)25(22,23)15-8-6-7-14(11-15)18(19,20)21/h6-8,11,13,16H,4-5,9-10,12H2,1-3H3
InChIKeyHBPOCUGVINZNON-UHFFFAOYSA-N
MW378.46 g/mol
LogP4.85
Rot. Bonds5

About 2-butan-2-yl-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane

2-butan-2-yl-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane (PubChem CID 123340007) has the molecular formula C18H25F3O3S and a molecular weight of 378.46 g/mol. Its IUPAC name is 2-butan-2-yl-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane.

Molecular Properties

Compound Name2-butan-2-yl-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
PubChem CID123340007
Molecular FormulaC18H25F3O3S
Molecular Weight378.46 g/mol
Exact Mass378.15
IUPAC Name2-butan-2-yl-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
SMILESCCC(C)C1CC(CC)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C18H25F3O3S/c1-4-13(3)16-12-17(5-2,9-10-24-16)25(22,23)15-8-6-7-14(11-15)18(19,20)21/h6-8,11,13,16H,4-5,9-10,12H2,1-3H3
InChIKeyHBPOCUGVINZNON-UHFFFAOYSA-N
XLogP4.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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1-(Benzenesulfonyl)-1,1,2,2-tetrafluoro-5-phenylpentan-3-ol
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CID 21520452
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1-(4-Methoxy-4-methylcyclohexyl)sulfonyl-3-(trifluoromethyl)benzene
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2-(1-Methyl-1-{[3-(trifluoromethyl)phenyl]sulfonyl}ethyl)oxirane
CID 86655265
(1-Methyl-4-(3-(trifluoromethyl)phenylsulfonyl)cyclohexyl)methyl methane-sulfonate
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(4-Fluoro-1-methyl-4-(3-(trifluoromethyl)phenylsulfonyl)cyclohexyl)methyl methanesulfonate
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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The IUPAC name of 2-butan-2-yl-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane (CID 123340007) is 2-butan-2-yl-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane.
What is the SMILES notation for 2-butan-2-yl-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The canonical SMILES for 2-butan-2-yl-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane is CCC(C)C1CC(CC)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1.
What is the InChIKey of 2-butan-2-yl-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
The InChIKey is HBPOCUGVINZNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3O3S/c1-4-13(3)16-12-17(5-2,9-10-24-16)25(22,23)15-8-6-7-14(11-15)18(19,20)21/h6-8,11,13,16H,4-5,9-10,12H2,1-3H3.
What are the key properties of 2-butan-2-yl-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane?
2-butan-2-yl-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane has a molecular weight of 378.46 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane is sourced from PubChem (CID 123340007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).