4-[3-[2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxyoxane

C17H21F3O4S — CID 141282861

IUPAC4-[3-[2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxyoxane
SMILESO=S(=O)(c1ccccc1C(F)(F)F)C1CCC(OC2CCOCC2)C1
InChIInChI=1S/C17H21F3O4S/c18-17(19,20)15-3-1-2-4-16(15)25(21,22)14-6-5-13(11-14)24-12-7-9-23-10-8-12/h1-4,12-14H,5-11H2
InChIKeyPRAFAGATARZVMJ-UHFFFAOYSA-N
MW378.41 g/mol
LogP3.60
Rot. Bonds4

About 4-[3-[2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxyoxane

4-[3-[2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxyoxane (PubChem CID 141282861) has the molecular formula C17H21F3O4S and a molecular weight of 378.41 g/mol. Its IUPAC name is 4-[3-[2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxyoxane.

Molecular Properties

Compound Name4-[3-[2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxyoxane
PubChem CID141282861
Molecular FormulaC17H21F3O4S
Molecular Weight378.41 g/mol
Exact Mass378.11
IUPAC Name4-[3-[2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxyoxane
SMILESO=S(=O)(c1ccccc1C(F)(F)F)C1CCC(OC2CCOCC2)C1
InChIInChI=1S/C17H21F3O4S/c18-17(19,20)15-3-1-2-4-16(15)25(21,22)14-6-5-13(11-14)24-12-7-9-23-10-8-12/h1-4,12-14H,5-11H2
InChIKeyPRAFAGATARZVMJ-UHFFFAOYSA-N
XLogP3.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(Benzenesulfonyl)-1,1-difluoro-2-phenylethyl]-1,4-dioxane
CID 10619015
1-Toluenesulfonyl-6,6-difluoro-6-(perfluoro-2-butoxyethoxy)hexane
CID 88196538
4-Fluoro-4-[2-(4-methylphenyl)sulfonylethyl]oxane
CID 90077814
carbonic acid;1-[(1R,3R)-3-cyclobutyloxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene
CID 90107218
carbonic acid;1-[(1S,3S)-3-cyclobutyloxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene
CID 90107384
4-[3-[4-Bromo-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxythiane 1,1-dioxide
CID 90764098
4-[3-[2-(Trifluoromethyl)phenyl]sulfonylcyclopentyl]oxythiane 1,1-dioxide
CID 90938215
1-(3-Cyclobutyloxycyclopentyl)sulfonyl-2-(trifluoromethyl)benzene
CID 91115809
1-(3-Methoxycyclopentyl)sulfonyl-4-phenyl-2-(trifluoromethyl)benzene
CID 91166032
(4-methyl-4-((3-(trifluoromethyl)phenyl)sulfonyl)tetrahydro-2H-pyran-2-yl)methyl methanesulfonate
CID 118432583
2-Methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
CID 118445047
2,4-Dimethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
CID 118445107

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxyoxane?
The IUPAC name of 4-[3-[2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxyoxane (CID 141282861) is 4-[3-[2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxyoxane.
What is the SMILES notation for 4-[3-[2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxyoxane?
The canonical SMILES for 4-[3-[2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxyoxane is O=S(=O)(c1ccccc1C(F)(F)F)C1CCC(OC2CCOCC2)C1.
What is the InChIKey of 4-[3-[2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxyoxane?
The InChIKey is PRAFAGATARZVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3O4S/c18-17(19,20)15-3-1-2-4-16(15)25(21,22)14-6-5-13(11-14)24-12-7-9-23-10-8-12/h1-4,12-14H,5-11H2.
What are the key properties of 4-[3-[2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxyoxane?
4-[3-[2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxyoxane has a molecular weight of 378.41 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxyoxane is sourced from PubChem (CID 141282861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).