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

C14H16BrF3O3S — CID 90105842

IUPAC4-bromo-1-[(1S,3R)-3-ethoxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene
SMILESCCO[C@@H]1CC[C@H](S(=O)(=O)c2ccc(Br)cc2C(F)(F)F)C1
InChIInChI=1S/C14H16BrF3O3S/c1-2-21-10-4-5-11(8-10)22(19,20)13-6-3-9(15)7-12(13)14(16,17)18/h3,6-7,10-11H,2,4-5,8H2,1H3/t10-,11+/m1/s1
InChIKeyQDKHGUAEDUBJHO-MNOVXSKESA-N
MW401.24 g/mol
LogP4.20
Rot. Bonds4

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

4-bromo-1-[(1S,3R)-3-ethoxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene (PubChem CID 90105842) has the molecular formula C14H16BrF3O3S and a molecular weight of 401.24 g/mol. Its IUPAC name is 4-bromo-1-[(1S,3R)-3-ethoxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-bromo-1-[(1S,3R)-3-ethoxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene
PubChem CID90105842
Molecular FormulaC14H16BrF3O3S
Molecular Weight401.24 g/mol
Exact Mass400.00
IUPAC Name4-bromo-1-[(1S,3R)-3-ethoxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene
SMILESCCO[C@@H]1CC[C@H](S(=O)(=O)c2ccc(Br)cc2C(F)(F)F)C1
InChIInChI=1S/C14H16BrF3O3S/c1-2-21-10-4-5-11(8-10)22(19,20)13-6-3-9(15)7-12(13)14(16,17)18/h3,6-7,10-11H,2,4-5,8H2,1H3/t10-,11+/m1/s1
InChIKeyQDKHGUAEDUBJHO-MNOVXSKESA-N
XLogP4.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.24
LogP ≤ 54.20
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
(1S,2S,4S)-4-(4-bromo-2-trifluoromethyl-benzenesulfonyl)-2-methoxy-cyclopentanecarboxylic acid methyl ester
CID 66918947
(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
4-Bromo-1-(ethylsulfonyl)-2-(trifluoromethyl)benzene
CID 68950753
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-Bromo-1-(2,2-dimethylpropylsulfonyl)-2-(trifluoromethyl)benzene
CID 89601622
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
1-(3-Methoxycyclopentyl)sulfonyl-2-(trifluoromethyl)benzene
CID 141282860
4-Bromo-1-(3-ethoxycyclopentyl)sulfonyl-2-(trifluoromethyl)benzene
CID 141282866

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(1S,3R)-3-ethoxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene?
The IUPAC name of 4-bromo-1-[(1S,3R)-3-ethoxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene (CID 90105842) is 4-bromo-1-[(1S,3R)-3-ethoxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene.
What is the SMILES notation for 4-bromo-1-[(1S,3R)-3-ethoxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene?
The canonical SMILES for 4-bromo-1-[(1S,3R)-3-ethoxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene is CCO[C@@H]1CC[C@H](S(=O)(=O)c2ccc(Br)cc2C(F)(F)F)C1.
What is the InChIKey of 4-bromo-1-[(1S,3R)-3-ethoxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene?
The InChIKey is QDKHGUAEDUBJHO-MNOVXSKESA-N. The full InChI is InChI=1S/C14H16BrF3O3S/c1-2-21-10-4-5-11(8-10)22(19,20)13-6-3-9(15)7-12(13)14(16,17)18/h3,6-7,10-11H,2,4-5,8H2,1H3/t10-,11+/m1/s1.
What are the key properties of 4-bromo-1-[(1S,3R)-3-ethoxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene?
4-bromo-1-[(1S,3R)-3-ethoxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene has a molecular weight of 401.24 g/mol, XLogP of 4.20, 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,3R)-3-ethoxycyclopentyl]sulfonyl-2-(trifluoromethyl)benzene is sourced from PubChem (CID 90105842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).