[2-methoxy-5-[2-oxo-2-[2-[4-(trifluoromethoxy)phenyl]propan-2-yloxy]ethoxy]carbonylphenyl]-diphenylsulfanium

C32H28F3O6S+ — CID 169017226

IUPAC[2-methoxy-5-[2-oxo-2-[2-[4-(trifluoromethoxy)phenyl]propan-2-yloxy]ethoxy]carbonylphenyl]-diphenylsulfanium
SMILESCOc1ccc(C(=O)OCC(=O)OC(C)(C)c2ccc(OC(F)(F)F)cc2)cc1[S+](c1ccccc1)c1ccccc1
InChIInChI=1S/C32H28F3O6S/c1-31(2,23-15-17-24(18-16-23)40-32(33,34)35)41-29(36)21-39-30(37)22-14-19-27(38-3)28(20-22)42(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-20H,21H2,1-3H3/q+1
InChIKeyJBFNYOJSQRONRI-UHFFFAOYSA-N
MW597.63 g/mol
LogP7.32
Rot. Bonds10

About [2-methoxy-5-[2-oxo-2-[2-[4-(trifluoromethoxy)phenyl]propan-2-yloxy]ethoxy]carbonylphenyl]-diphenylsulfanium

[2-methoxy-5-[2-oxo-2-[2-[4-(trifluoromethoxy)phenyl]propan-2-yloxy]ethoxy]carbonylphenyl]-diphenylsulfanium (PubChem CID 169017226) has the molecular formula C32H28F3O6S+ and a molecular weight of 597.63 g/mol. Its IUPAC name is [2-methoxy-5-[2-oxo-2-[2-[4-(trifluoromethoxy)phenyl]propan-2-yloxy]ethoxy]carbonylphenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[2-methoxy-5-[2-oxo-2-[2-[4-(trifluoromethoxy)phenyl]propan-2-yloxy]ethoxy]carbonylphenyl]-diphenylsulfanium
PubChem CID169017226
Molecular FormulaC32H28F3O6S+
Molecular Weight597.63 g/mol
Exact Mass597.16
IUPAC Name[2-methoxy-5-[2-oxo-2-[2-[4-(trifluoromethoxy)phenyl]propan-2-yloxy]ethoxy]carbonylphenyl]-diphenylsulfanium
SMILESCOc1ccc(C(=O)OCC(=O)OC(C)(C)c2ccc(OC(F)(F)F)cc2)cc1[S+](c1ccccc1)c1ccccc1
InChIInChI=1S/C32H28F3O6S/c1-31(2,23-15-17-24(18-16-23)40-32(33,34)35)41-29(36)21-39-30(37)22-14-19-27(38-3)28(20-22)42(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-20H,21H2,1-3H3/q+1
InChIKeyJBFNYOJSQRONRI-UHFFFAOYSA-N
XLogP7.32
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.63
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[5-[2-[2-(4-fluorophenyl)propan-2-yloxy]-2-oxoethoxy]carbonyl-2-methoxyphenyl]-diphenylsulfanium
CID 169017299
[4-fluoro-3-[2-oxo-2-[2-[4-(trifluoromethoxy)phenyl]propan-2-yloxy]ethoxy]phenyl]-diphenylsulfanium
CID 169017617
[2-[2-(4-methylphenyl)propan-2-yloxy]-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate
CID 169017827
[3-[2-[2-(4-methoxyphenyl)propan-2-yloxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169017332
[2-(2-methylpent-3-yn-2-yloxy)-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate
CID 169050889
methyl 2-[2-methoxy-5-(trifluoromethoxy)phenyl]acetate
CID 170997187
[2-(benzylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 2353376
[4-[2-(2-anthracen-2-ylpropan-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169017551
N-[2-(2-methoxyphenoxy)ethyl]-4-(trifluoromethoxy)benzamide
CID 27823943
(2-benzamido-2-oxoethyl) 3-fluoro-4-methoxybenzoate
CID 8702579
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 4-(trifluoromethoxy)benzoate
CID 8661680
(4-methoxycarbonylphenyl)-[4-[(2-methylpropan-2-yl)oxy]phenyl]-phenylsulfanium
CID 171721840

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[2-oxo-2-[2-[4-(trifluoromethoxy)phenyl]propan-2-yloxy]ethoxy]carbonylphenyl]-diphenylsulfanium?
The IUPAC name of [2-methoxy-5-[2-oxo-2-[2-[4-(trifluoromethoxy)phenyl]propan-2-yloxy]ethoxy]carbonylphenyl]-diphenylsulfanium (CID 169017226) is [2-methoxy-5-[2-oxo-2-[2-[4-(trifluoromethoxy)phenyl]propan-2-yloxy]ethoxy]carbonylphenyl]-diphenylsulfanium.
What is the SMILES notation for [2-methoxy-5-[2-oxo-2-[2-[4-(trifluoromethoxy)phenyl]propan-2-yloxy]ethoxy]carbonylphenyl]-diphenylsulfanium?
The canonical SMILES for [2-methoxy-5-[2-oxo-2-[2-[4-(trifluoromethoxy)phenyl]propan-2-yloxy]ethoxy]carbonylphenyl]-diphenylsulfanium is COc1ccc(C(=O)OCC(=O)OC(C)(C)c2ccc(OC(F)(F)F)cc2)cc1[S+](c1ccccc1)c1ccccc1.
What is the InChIKey of [2-methoxy-5-[2-oxo-2-[2-[4-(trifluoromethoxy)phenyl]propan-2-yloxy]ethoxy]carbonylphenyl]-diphenylsulfanium?
The InChIKey is JBFNYOJSQRONRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3O6S/c1-31(2,23-15-17-24(18-16-23)40-32(33,34)35)41-29(36)21-39-30(37)22-14-19-27(38-3)28(20-22)42(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-20H,21H2,1-3H3/q+1.
What are the key properties of [2-methoxy-5-[2-oxo-2-[2-[4-(trifluoromethoxy)phenyl]propan-2-yloxy]ethoxy]carbonylphenyl]-diphenylsulfanium?
[2-methoxy-5-[2-oxo-2-[2-[4-(trifluoromethoxy)phenyl]propan-2-yloxy]ethoxy]carbonylphenyl]-diphenylsulfanium has a molecular weight of 597.63 g/mol, XLogP of 7.32, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[2-oxo-2-[2-[4-(trifluoromethoxy)phenyl]propan-2-yloxy]ethoxy]carbonylphenyl]-diphenylsulfanium is sourced from PubChem (CID 169017226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).