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

C17H20BrF3O4S — CID 141282885

IUPAC4-[3-[4-bromo-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxyoxane
SMILESO=S(=O)(c1ccc(Br)cc1C(F)(F)F)C1CCC(OC2CCOCC2)C1
InChIInChI=1S/C17H20BrF3O4S/c18-11-1-4-16(15(9-11)17(19,20)21)26(22,23)14-3-2-13(10-14)25-12-5-7-24-8-6-12/h1,4,9,12-14H,2-3,5-8,10H2
InChIKeyRVPTVXFOMSVTOW-UHFFFAOYSA-N
MW457.31 g/mol
LogP4.36
Rot. Bonds4

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

4-[3-[4-bromo-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxyoxane (PubChem CID 141282885) has the molecular formula C17H20BrF3O4S and a molecular weight of 457.31 g/mol. Its IUPAC name is 4-[3-[4-bromo-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxyoxane.

Molecular Properties

Compound Name4-[3-[4-bromo-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxyoxane
PubChem CID141282885
Molecular FormulaC17H20BrF3O4S
Molecular Weight457.31 g/mol
Exact Mass456.02
IUPAC Name4-[3-[4-bromo-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxyoxane
SMILESO=S(=O)(c1ccc(Br)cc1C(F)(F)F)C1CCC(OC2CCOCC2)C1
InChIInChI=1S/C17H20BrF3O4S/c18-11-1-4-16(15(9-11)17(19,20)21)26(22,23)14-3-2-13(10-14)25-12-5-7-24-8-6-12/h1,4,9,12-14H,2-3,5-8,10H2
InChIKeyRVPTVXFOMSVTOW-UHFFFAOYSA-N
XLogP4.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.31
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-(oxan-4-yloxy)cyclopentane-1-carboxylate
CID 66918833
(1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-(oxan-4-yloxy)cyclopentane-1-carboxylic acid
CID 66918847
(1R,2S,4S)-4-(4-bromo-2-trifluoromethyl-phenylsulfanyl)-2-(tetrahydro-pyran-4-yloxy)-cyclopentanecarbonitrile
CID 66918896
(1R,2S,4S)-4-(4-Bromo-2-trifluoromethyl-benzenesulfonyl)-2-(tetrahydro-pyran-4-yloxy)-cyclopentanecarbonitrile
CID 66918907
(1R,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carbonitrile
CID 66918949
methyl (1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxylate
CID 66919110
(1R,2R,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-(oxan-4-yloxy)cyclopentane-1-carboxylic acid
CID 68789406
(1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-(1,1-dioxothian-4-yl)oxycyclopentane-1-carboxylic acid
CID 68789569
(1R,2R,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-(1,1-dioxothian-4-yl)oxycyclopentane-1-carboxylic acid
CID 68790261
4-bromo-1-[(1R,3S)-3-methoxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene
CID 70791087
4-Bromo-1-(3-methoxycyclopentyl)sulfonyl-2-(trifluoromethyl)benzene
CID 77921440
4-[3-[4-Bromo-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxythiane 1,1-dioxide
CID 90764098

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-bromo-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxyoxane?
The IUPAC name of 4-[3-[4-bromo-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxyoxane (CID 141282885) is 4-[3-[4-bromo-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxyoxane.
What is the SMILES notation for 4-[3-[4-bromo-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxyoxane?
The canonical SMILES for 4-[3-[4-bromo-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxyoxane is O=S(=O)(c1ccc(Br)cc1C(F)(F)F)C1CCC(OC2CCOCC2)C1.
What is the InChIKey of 4-[3-[4-bromo-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxyoxane?
The InChIKey is RVPTVXFOMSVTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrF3O4S/c18-11-1-4-16(15(9-11)17(19,20)21)26(22,23)14-3-2-13(10-14)25-12-5-7-24-8-6-12/h1,4,9,12-14H,2-3,5-8,10H2.
What are the key properties of 4-[3-[4-bromo-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxyoxane?
4-[3-[4-bromo-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxyoxane has a molecular weight of 457.31 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-bromo-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxyoxane is sourced from PubChem (CID 141282885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).