[4-[2-[2-hydroxy-4-(trifluoromethyl)phenoxy]-2-oxoethoxy]phenyl]-phenylsulfanium

C21H16F3O4S+ — CID 168757827

IUPAC[4-[2-[2-hydroxy-4-(trifluoromethyl)phenoxy]-2-oxoethoxy]phenyl]-phenylsulfanium
SMILESO=C(COc1ccc([SH+]c2ccccc2)cc1)Oc1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C21H15F3O4S/c22-21(23,24)14-6-11-19(18(25)12-14)28-20(26)13-27-15-7-9-17(10-8-15)29-16-4-2-1-3-5-16/h1-12,25H,13H2/p+1
InChIKeyVPQUNLKBVCECTE-UHFFFAOYSA-O
MW421.42 g/mol
LogP4.63
Rot. Bonds6

About [4-[2-[2-hydroxy-4-(trifluoromethyl)phenoxy]-2-oxoethoxy]phenyl]-phenylsulfanium

[4-[2-[2-hydroxy-4-(trifluoromethyl)phenoxy]-2-oxoethoxy]phenyl]-phenylsulfanium (PubChem CID 168757827) has the molecular formula C21H16F3O4S+ and a molecular weight of 421.42 g/mol. Its IUPAC name is [4-[2-[2-hydroxy-4-(trifluoromethyl)phenoxy]-2-oxoethoxy]phenyl]-phenylsulfanium.

Molecular Properties

Compound Name[4-[2-[2-hydroxy-4-(trifluoromethyl)phenoxy]-2-oxoethoxy]phenyl]-phenylsulfanium
PubChem CID168757827
Molecular FormulaC21H16F3O4S+
Molecular Weight421.42 g/mol
Exact Mass421.07
IUPAC Name[4-[2-[2-hydroxy-4-(trifluoromethyl)phenoxy]-2-oxoethoxy]phenyl]-phenylsulfanium
SMILESO=C(COc1ccc([SH+]c2ccccc2)cc1)Oc1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C21H15F3O4S/c22-21(23,24)14-6-11-19(18(25)12-14)28-20(26)13-27-15-7-9-17(10-8-15)29-16-4-2-1-3-5-16/h1-12,25H,13H2/p+1
InChIKeyVPQUNLKBVCECTE-UHFFFAOYSA-O
XLogP4.63
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-phenyl-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 60624077
diphenylsulfanium;[4-(trifluoromethyl)phenyl] trifluoromethanesulfonate
CID 159945623
carbanide;[4-[2-[3-(2-methylbutan-2-yloxy)propoxy]-2-oxoethoxy]phenyl]-phenylsulfanium
CID 158631937
[2-hydroxy-4-[1-hydroxy-2-(propan-2-ylamino)ethyl]phenyl] 2-phenoxyacetate
CID 88755908
(2-bromo-4-tert-butylphenyl) 2-(4-methylphenoxy)acetate
CID 4024202
[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] 2-(4-tert-butylphenoxy)acetate
CID 19171208
bis(4-ethoxyphenyl)sulfanium;phenyl 2,2,2-trifluoroacetate
CID 158339512
(2R)-3-methyl-2-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]butanoic acid
CID 119368130
[(2R)-1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-phenoxyacetate
CID 7696603
(4-methoxyphenyl) 2-[4-(2-phenylpropan-2-yl)phenoxy]acetate
CID 1194399
(2-bromo-4-methylphenyl) 2-phenoxyacetate
CID 19178939
[2-hydroxy-4-(trifluoromethyl)phenyl] formate
CID 170010635

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-hydroxy-4-(trifluoromethyl)phenoxy]-2-oxoethoxy]phenyl]-phenylsulfanium?
The IUPAC name of [4-[2-[2-hydroxy-4-(trifluoromethyl)phenoxy]-2-oxoethoxy]phenyl]-phenylsulfanium (CID 168757827) is [4-[2-[2-hydroxy-4-(trifluoromethyl)phenoxy]-2-oxoethoxy]phenyl]-phenylsulfanium.
What is the SMILES notation for [4-[2-[2-hydroxy-4-(trifluoromethyl)phenoxy]-2-oxoethoxy]phenyl]-phenylsulfanium?
The canonical SMILES for [4-[2-[2-hydroxy-4-(trifluoromethyl)phenoxy]-2-oxoethoxy]phenyl]-phenylsulfanium is O=C(COc1ccc([SH+]c2ccccc2)cc1)Oc1ccc(C(F)(F)F)cc1O.
What is the InChIKey of [4-[2-[2-hydroxy-4-(trifluoromethyl)phenoxy]-2-oxoethoxy]phenyl]-phenylsulfanium?
The InChIKey is VPQUNLKBVCECTE-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H15F3O4S/c22-21(23,24)14-6-11-19(18(25)12-14)28-20(26)13-27-15-7-9-17(10-8-15)29-16-4-2-1-3-5-16/h1-12,25H,13H2/p+1.
What are the key properties of [4-[2-[2-hydroxy-4-(trifluoromethyl)phenoxy]-2-oxoethoxy]phenyl]-phenylsulfanium?
[4-[2-[2-hydroxy-4-(trifluoromethyl)phenoxy]-2-oxoethoxy]phenyl]-phenylsulfanium has a molecular weight of 421.42 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-hydroxy-4-(trifluoromethyl)phenoxy]-2-oxoethoxy]phenyl]-phenylsulfanium is sourced from PubChem (CID 168757827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).