(1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxylic acid

C16H18BrF3O5S — CID 66918924

IUPAC(1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxylic acid
SMILESCC(C)O[C@H]1C[C@@H](S(=O)(=O)c2ccc(Br)cc2C(F)(F)F)C[C@@H]1C(=O)O
InChIInChI=1S/C16H18BrF3O5S/c1-8(2)25-13-7-10(6-11(13)15(21)22)26(23,24)14-4-3-9(17)5-12(14)16(18,19)20/h3-5,8,10-11,13H,6-7H2,1-2H3,(H,21,22)/t10-,11-,13-/m0/s1
InChIKeyCWOCLIREDQHUPK-GVXVVHGQSA-N
MW459.28 g/mol
LogP3.90
Rot. Bonds5

About (1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxylic acid

(1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxylic acid (PubChem CID 66918924) has the molecular formula C16H18BrF3O5S and a molecular weight of 459.28 g/mol. Its IUPAC name is (1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxylic acid
PubChem CID66918924
Molecular FormulaC16H18BrF3O5S
Molecular Weight459.28 g/mol
Exact Mass458.00
IUPAC Name(1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxylic acid
SMILESCC(C)O[C@H]1C[C@@H](S(=O)(=O)c2ccc(Br)cc2C(F)(F)F)C[C@@H]1C(=O)O
InChIInChI=1S/C16H18BrF3O5S/c1-8(2)25-13-7-10(6-11(13)15(21)22)26(23,24)14-4-3-9(17)5-12(14)16(18,19)20/h3-5,8,10-11,13H,6-7H2,1-2H3,(H,21,22)/t10-,11-,13-/m0/s1
InChIKeyCWOCLIREDQHUPK-GVXVVHGQSA-N
XLogP3.90
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.28
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-(oxan-4-yloxy)cyclopentane-1-carboxylic acid
CID 66918847
(1S,2S,4S)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid
CID 68791712
(1S,2S,4S)-4-[4-amino-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxylic acid;1-(decylamino)cyclopropane-1-carbonitrile
CID 162197521
(1S,2S,4S)-2-methoxy-4-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid
CID 68793905
(1S,2S,4R)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-ethoxycyclopentane-1-carboxamide
CID 66918503
(1R,2R,4R)-2-cyclobutyloxy-4-[2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid
CID 68793906
(1R,2R,4R)-2-methoxy-4-[4-(5-methylsulfonyl-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid
CID 68792097
(1S,2R,4R)-2-ethoxy-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid
CID 142766534
(1S,2S,4S)-4-[4-[4-(2-hydroxyethyl)triazol-1-yl]-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid
CID 68793909
(1R,2R,4R)-4-[2-chloro-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]sulfonyl-2-methoxycyclopentane-1-carboxylic acid
CID 68790791
4-bromo-1-(3-cyclopentyloxycyclopentyl)sulfonyl-2-(trifluoromethyl)benzene
CID 141282837
(1R,2R,4R)-N-(1-cyanocyclopropyl)-4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxamide
CID 59619256

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxylic acid?
The IUPAC name of (1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxylic acid (CID 66918924) is (1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxylic acid.
What is the SMILES notation for (1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxylic acid?
The canonical SMILES for (1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxylic acid is CC(C)O[C@H]1C[C@@H](S(=O)(=O)c2ccc(Br)cc2C(F)(F)F)C[C@@H]1C(=O)O.
What is the InChIKey of (1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxylic acid?
The InChIKey is CWOCLIREDQHUPK-GVXVVHGQSA-N. The full InChI is InChI=1S/C16H18BrF3O5S/c1-8(2)25-13-7-10(6-11(13)15(21)22)26(23,24)14-4-3-9(17)5-12(14)16(18,19)20/h3-5,8,10-11,13H,6-7H2,1-2H3,(H,21,22)/t10-,11-,13-/m0/s1.
What are the key properties of (1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxylic acid?
(1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxylic acid has a molecular weight of 459.28 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-4-[4-bromo-2-(trifluoromethyl)phenyl]sulfonyl-2-propan-2-yloxycyclopentane-1-carboxylic acid is sourced from PubChem (CID 66918924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).