4-[3-[2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxythiane 1,1-dioxide

C17H21F3O5S2 — CID 90938215

IUPAC4-[3-[2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxythiane 1,1-dioxide
SMILESO=S1(=O)CCC(OC2CCC(S(=O)(=O)c3ccccc3C(F)(F)F)C2)CC1
InChIInChI=1S/C17H21F3O5S2/c18-17(19,20)15-3-1-2-4-16(15)27(23,24)14-6-5-13(11-14)25-12-7-9-26(21,22)10-8-12/h1-4,12-14H,5-11H2
InChIKeyBREOUEJXRFWHOE-UHFFFAOYSA-N
MW426.48 g/mol
LogP2.99
Rot. Bonds4

About 4-[3-[2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxythiane 1,1-dioxide

4-[3-[2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxythiane 1,1-dioxide (PubChem CID 90938215) has the molecular formula C17H21F3O5S2 and a molecular weight of 426.48 g/mol. Its IUPAC name is 4-[3-[2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxythiane 1,1-dioxide.

Molecular Properties

Compound Name4-[3-[2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxythiane 1,1-dioxide
PubChem CID90938215
Molecular FormulaC17H21F3O5S2
Molecular Weight426.48 g/mol
Exact Mass426.08
IUPAC Name4-[3-[2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxythiane 1,1-dioxide
SMILESO=S1(=O)CCC(OC2CCC(S(=O)(=O)c3ccccc3C(F)(F)F)C2)CC1
InChIInChI=1S/C17H21F3O5S2/c18-17(19,20)15-3-1-2-4-16(15)27(23,24)14-6-5-13(11-14)25-12-7-9-26(21,22)10-8-12/h1-4,12-14H,5-11H2
InChIKeyBREOUEJXRFWHOE-UHFFFAOYSA-N
XLogP2.99
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(Benzenesulfonyl)-1,1-difluoro-2-phenylethyl]-1,4-dioxane
CID 10619015
[2-[[(1S)-1-methoxypropyl]sulfanylmethyl]phenyl]-propan-2-yl-(trifluoromethylsulfonyloxy)sulfanium
CID 135033587
4-(3-(Trifluoromethyl)phenylsulfonyl)cyclohexyl methanesulfonate
CID 86671334
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
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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxythiane 1,1-dioxide?
The IUPAC name of 4-[3-[2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxythiane 1,1-dioxide (CID 90938215) is 4-[3-[2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxythiane 1,1-dioxide.
What is the SMILES notation for 4-[3-[2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxythiane 1,1-dioxide?
The canonical SMILES for 4-[3-[2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxythiane 1,1-dioxide is O=S1(=O)CCC(OC2CCC(S(=O)(=O)c3ccccc3C(F)(F)F)C2)CC1.
What is the InChIKey of 4-[3-[2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxythiane 1,1-dioxide?
The InChIKey is BREOUEJXRFWHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3O5S2/c18-17(19,20)15-3-1-2-4-16(15)27(23,24)14-6-5-13(11-14)25-12-7-9-26(21,22)10-8-12/h1-4,12-14H,5-11H2.
What are the key properties of 4-[3-[2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxythiane 1,1-dioxide?
4-[3-[2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxythiane 1,1-dioxide has a molecular weight of 426.48 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxythiane 1,1-dioxide is sourced from PubChem (CID 90938215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).