4-bromo-1-[(1S,3S)-3-cyclopentyloxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene

C17H20BrF3O3S — CID 90105844

IUPAC4-bromo-1-[(1S,3S)-3-cyclopentyloxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene
SMILESO=S(=O)(c1ccc(Br)cc1C(F)(F)F)[C@H]1CC[C@H](OC2CCCC2)C1
InChIInChI=1S/C17H20BrF3O3S/c18-11-5-8-16(15(9-11)17(19,20)21)25(22,23)14-7-6-13(10-14)24-12-3-1-2-4-12/h5,8-9,12-14H,1-4,6-7,10H2/t13-,14-/m0/s1
InChIKeyFGPQOQLHVCIVJA-KBPBESRZSA-N
MW441.31 g/mol
LogP5.12
Rot. Bonds4

About 4-bromo-1-[(1S,3S)-3-cyclopentyloxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene

4-bromo-1-[(1S,3S)-3-cyclopentyloxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene (PubChem CID 90105844) has the molecular formula C17H20BrF3O3S and a molecular weight of 441.31 g/mol. Its IUPAC name is 4-bromo-1-[(1S,3S)-3-cyclopentyloxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-bromo-1-[(1S,3S)-3-cyclopentyloxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene
PubChem CID90105844
Molecular FormulaC17H20BrF3O3S
Molecular Weight441.31 g/mol
Exact Mass440.03
IUPAC Name4-bromo-1-[(1S,3S)-3-cyclopentyloxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene
SMILESO=S(=O)(c1ccc(Br)cc1C(F)(F)F)[C@H]1CC[C@H](OC2CCCC2)C1
InChIInChI=1S/C17H20BrF3O3S/c18-11-5-8-16(15(9-11)17(19,20)21)25(22,23)14-7-6-13(10-14)24-12-3-1-2-4-12/h5,8-9,12-14H,1-4,6-7,10H2/t13-,14-/m0/s1
InChIKeyFGPQOQLHVCIVJA-KBPBESRZSA-N
XLogP5.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.31
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(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
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
4-Bromo-1-(3-cyclopentyloxycyclopentyl)sulfonyl-2-(trifluoromethyl)benzene
CID 141282837
4-Bromo-1-(3-ethoxycyclopentyl)sulfonyl-2-(trifluoromethyl)benzene
CID 141282866
4-[3-[4-Bromo-2-(trifluoromethyl)phenyl]sulfonylcyclopentyl]oxyoxane
CID 141282885
8-[[4-Bromo-2-(trifluoromethyl)phenyl]sulfonylmethyl]-1,4-dioxaspiro[4.5]decane
CID 146397646
4-bromo-1-[(1S,3R)-3-ethoxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene
CID 90105842
4-bromo-1-[(1R,3R)-3-propan-2-yloxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene
CID 90105937
1-[(1R,3R)-3-cyclopentyloxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene
CID 90106141

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(1S,3S)-3-cyclopentyloxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene?
The IUPAC name of 4-bromo-1-[(1S,3S)-3-cyclopentyloxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene (CID 90105844) is 4-bromo-1-[(1S,3S)-3-cyclopentyloxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene.
What is the SMILES notation for 4-bromo-1-[(1S,3S)-3-cyclopentyloxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene?
The canonical SMILES for 4-bromo-1-[(1S,3S)-3-cyclopentyloxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene is O=S(=O)(c1ccc(Br)cc1C(F)(F)F)[C@H]1CC[C@H](OC2CCCC2)C1.
What is the InChIKey of 4-bromo-1-[(1S,3S)-3-cyclopentyloxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene?
The InChIKey is FGPQOQLHVCIVJA-KBPBESRZSA-N. The full InChI is InChI=1S/C17H20BrF3O3S/c18-11-5-8-16(15(9-11)17(19,20)21)25(22,23)14-7-6-13(10-14)24-12-3-1-2-4-12/h5,8-9,12-14H,1-4,6-7,10H2/t13-,14-/m0/s1.
What are the key properties of 4-bromo-1-[(1S,3S)-3-cyclopentyloxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene?
4-bromo-1-[(1S,3S)-3-cyclopentyloxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene has a molecular weight of 441.31 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(1S,3S)-3-cyclopentyloxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene is sourced from PubChem (CID 90105844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).