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

C17H20BrF3O5S2 — CID 90764098

IUPAC4-[3-[4-bromo-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxythiane 1,1-dioxide
SMILESO=S1(=O)CCC(OC2CCC(S(=O)(=O)c3ccc(Br)cc3C(F)(F)F)C2)CC1
InChIInChI=1S/C17H20BrF3O5S2/c18-11-1-4-16(15(9-11)17(19,20)21)28(24,25)14-3-2-13(10-14)26-12-5-7-27(22,23)8-6-12/h1,4,9,12-14H,2-3,5-8,10H2
InChIKeyPGUQIGHBSIWWRC-UHFFFAOYSA-N
MW505.37 g/mol
LogP3.76
Rot. Bonds4

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

4-[3-[4-bromo-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxythiane 1,1-dioxide (PubChem CID 90764098) has the molecular formula C17H20BrF3O5S2 and a molecular weight of 505.37 g/mol. Its IUPAC name is 4-[3-[4-bromo-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxythiane 1,1-dioxide.

Molecular Properties

Compound Name4-[3-[4-bromo-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxythiane 1,1-dioxide
PubChem CID90764098
Molecular FormulaC17H20BrF3O5S2
Molecular Weight505.37 g/mol
Exact Mass503.99
IUPAC Name4-[3-[4-bromo-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxythiane 1,1-dioxide
SMILESO=S1(=O)CCC(OC2CCC(S(=O)(=O)c3ccc(Br)cc3C(F)(F)F)C2)CC1
InChIInChI=1S/C17H20BrF3O5S2/c18-11-1-4-16(15(9-11)17(19,20)21)28(24,25)14-3-2-13(10-14)26-12-5-7-27(22,23)8-6-12/h1,4,9,12-14H,2-3,5-8,10H2
InChIKeyPGUQIGHBSIWWRC-UHFFFAOYSA-N
XLogP3.76
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.37
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
(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
(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-[2-(Trifluoromethyl)phenyl]sulfonylcyclopentyl]oxythiane 1,1-dioxide
CID 90938215
lithium (1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-(oxan-4-yloxy)cyclopentane-1-carboxylate
CID 140272141
4-Bromo-1-(3-cyclopentyloxycyclopentyl)sulfonyl-2-(trifluoromethyl)benzene
CID 141282837
4-[3-[2-(Trifluoromethyl)phenyl]sulfonylcyclopentyl]oxyoxane
CID 141282861
4-Bromo-1-(3-ethoxycyclopentyl)sulfonyl-2-(trifluoromethyl)benzene
CID 141282866

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-bromo-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxythiane 1,1-dioxide?
The IUPAC name of 4-[3-[4-bromo-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxythiane 1,1-dioxide (CID 90764098) is 4-[3-[4-bromo-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxythiane 1,1-dioxide.
What is the SMILES notation for 4-[3-[4-bromo-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxythiane 1,1-dioxide?
The canonical SMILES for 4-[3-[4-bromo-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxythiane 1,1-dioxide is O=S1(=O)CCC(OC2CCC(S(=O)(=O)c3ccc(Br)cc3C(F)(F)F)C2)CC1.
What is the InChIKey of 4-[3-[4-bromo-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxythiane 1,1-dioxide?
The InChIKey is PGUQIGHBSIWWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrF3O5S2/c18-11-1-4-16(15(9-11)17(19,20)21)28(24,25)14-3-2-13(10-14)26-12-5-7-27(22,23)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]oxythiane 1,1-dioxide?
4-[3-[4-bromo-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxythiane 1,1-dioxide has a molecular weight of 505.37 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-bromo-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxythiane 1,1-dioxide is sourced from PubChem (CID 90764098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).