2-[4-[2-hydroxy-5-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]sulfanylcyclopentyl]butylsulfanyl]acetic acid

C21H29F3O5S2 — CID 57172599

IUPAC2-[4-[2-hydroxy-5-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]sulfanylcyclopentyl]butylsulfanyl]acetic acid
SMILESO=C(O)CSCCCCC1C(O)CCC1SCC(O)COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H29F3O5S2/c22-21(23,24)14-4-3-5-16(10-14)29-11-15(25)12-31-19-8-7-18(26)17(19)6-1-2-9-30-13-20(27)28/h3-5,10,15,17-19,25-26H,1-2,6-9,11-13H2,(H,27,28)
InChIKeyMGJXVIMIKOXNQM-UHFFFAOYSA-N
MW482.59 g/mol
LogP4.31
Rot. Bonds13

About 2-[4-[2-hydroxy-5-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]sulfanylcyclopentyl]butylsulfanyl]acetic acid

2-[4-[2-hydroxy-5-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]sulfanylcyclopentyl]butylsulfanyl]acetic acid (PubChem CID 57172599) has the molecular formula C21H29F3O5S2 and a molecular weight of 482.59 g/mol. Its IUPAC name is 2-[4-[2-hydroxy-5-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]sulfanylcyclopentyl]butylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-hydroxy-5-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]sulfanylcyclopentyl]butylsulfanyl]acetic acid
PubChem CID57172599
Molecular FormulaC21H29F3O5S2
Molecular Weight482.59 g/mol
Exact Mass482.14
IUPAC Name2-[4-[2-hydroxy-5-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]sulfanylcyclopentyl]butylsulfanyl]acetic acid
SMILESO=C(O)CSCCCCC1C(O)CCC1SCC(O)COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H29F3O5S2/c22-21(23,24)14-4-3-5-16(10-14)29-11-15(25)12-31-19-8-7-18(26)17(19)6-1-2-9-30-13-20(27)28/h3-5,10,15,17-19,25-26H,1-2,6-9,11-13H2,(H,27,28)
InChIKeyMGJXVIMIKOXNQM-UHFFFAOYSA-N
XLogP4.31
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(1R,2S,3R,5R)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]acetic acid
CID 70945890
2-cyclopropyl-3-[3-(trifluoromethyl)phenoxy]propanoic acid
CID 117245508
(4S)-4-[(Z)-hept-2-enyl]-5-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]sulfanylcyclopentane-1,3-diol
CID 59930514
6-[2-[3-(3-chlorophenoxy)-2-hydroxypropyl]sulfanyl-3,5-dihydroxycyclopentyl]hexanoic acid
CID 57072215
1-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]pyrrolidine-2-carboxamide
CID 111102933
2-cyclohexyl-3-[3-(trifluoromethyl)phenoxy]propanoic acid
CID 117246043
1-[4-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]ethanone
CID 110906728
1-(4-ethoxypiperidin-1-yl)-3-[3-(trifluoromethyl)phenoxy]propan-2-ol
CID 110906834
4-methyl-1-[3-(trifluoromethyl)phenoxy]pentan-2-ol
CID 117241710
N-[(2S)-2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]benzamide
CID 52503690
1-methylsulfonyl-3-[3-(trifluoromethyl)phenoxy]propan-2-ol
CID 110906345
(3aR,4R)-5-hydroxy-4-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]butyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 59938257

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-hydroxy-5-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]sulfanylcyclopentyl]butylsulfanyl]acetic acid?
The IUPAC name of 2-[4-[2-hydroxy-5-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]sulfanylcyclopentyl]butylsulfanyl]acetic acid (CID 57172599) is 2-[4-[2-hydroxy-5-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]sulfanylcyclopentyl]butylsulfanyl]acetic acid.
What is the SMILES notation for 2-[4-[2-hydroxy-5-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]sulfanylcyclopentyl]butylsulfanyl]acetic acid?
The canonical SMILES for 2-[4-[2-hydroxy-5-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]sulfanylcyclopentyl]butylsulfanyl]acetic acid is O=C(O)CSCCCCC1C(O)CCC1SCC(O)COc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[4-[2-hydroxy-5-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]sulfanylcyclopentyl]butylsulfanyl]acetic acid?
The InChIKey is MGJXVIMIKOXNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3O5S2/c22-21(23,24)14-4-3-5-16(10-14)29-11-15(25)12-31-19-8-7-18(26)17(19)6-1-2-9-30-13-20(27)28/h3-5,10,15,17-19,25-26H,1-2,6-9,11-13H2,(H,27,28).
What are the key properties of 2-[4-[2-hydroxy-5-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]sulfanylcyclopentyl]butylsulfanyl]acetic acid?
2-[4-[2-hydroxy-5-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]sulfanylcyclopentyl]butylsulfanyl]acetic acid has a molecular weight of 482.59 g/mol, XLogP of 4.31, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-hydroxy-5-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]sulfanylcyclopentyl]butylsulfanyl]acetic acid is sourced from PubChem (CID 57172599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).