[5-[2-[2-(4-fluorophenyl)propan-2-yloxy]-2-oxoethoxy]carbonyl-2-methoxyphenyl]-diphenylsulfanium

C31H28FO5S+ — CID 169017299

IUPAC[5-[2-[2-(4-fluorophenyl)propan-2-yloxy]-2-oxoethoxy]carbonyl-2-methoxyphenyl]-diphenylsulfanium
SMILESCOc1ccc(C(=O)OCC(=O)OC(C)(C)c2ccc(F)cc2)cc1[S+](c1ccccc1)c1ccccc1
InChIInChI=1S/C31H28FO5S/c1-31(2,23-15-17-24(32)18-16-23)37-29(33)21-36-30(34)22-14-19-27(35-3)28(20-22)38(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-20H,21H2,1-3H3/q+1
InChIKeyOUQKEGNTJYKEDW-UHFFFAOYSA-N
MW531.63 g/mol
LogP6.57
Rot. Bonds9

About [5-[2-[2-(4-fluorophenyl)propan-2-yloxy]-2-oxoethoxy]carbonyl-2-methoxyphenyl]-diphenylsulfanium

[5-[2-[2-(4-fluorophenyl)propan-2-yloxy]-2-oxoethoxy]carbonyl-2-methoxyphenyl]-diphenylsulfanium (PubChem CID 169017299) has the molecular formula C31H28FO5S+ and a molecular weight of 531.63 g/mol. Its IUPAC name is [5-[2-[2-(4-fluorophenyl)propan-2-yloxy]-2-oxoethoxy]carbonyl-2-methoxyphenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[5-[2-[2-(4-fluorophenyl)propan-2-yloxy]-2-oxoethoxy]carbonyl-2-methoxyphenyl]-diphenylsulfanium
PubChem CID169017299
Molecular FormulaC31H28FO5S+
Molecular Weight531.63 g/mol
Exact Mass531.16
IUPAC Name[5-[2-[2-(4-fluorophenyl)propan-2-yloxy]-2-oxoethoxy]carbonyl-2-methoxyphenyl]-diphenylsulfanium
SMILESCOc1ccc(C(=O)OCC(=O)OC(C)(C)c2ccc(F)cc2)cc1[S+](c1ccccc1)c1ccccc1
InChIInChI=1S/C31H28FO5S/c1-31(2,23-15-17-24(32)18-16-23)37-29(33)21-36-30(34)22-14-19-27(35-3)28(20-22)38(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-20H,21H2,1-3H3/q+1
InChIKeyOUQKEGNTJYKEDW-UHFFFAOYSA-N
XLogP6.57
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.63
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-methoxy-5-[2-oxo-2-[2-[4-(trifluoromethoxy)phenyl]propan-2-yloxy]ethoxy]carbonylphenyl]-diphenylsulfanium
CID 169017226
[2-[2-(4-methylphenyl)propan-2-yloxy]-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate
CID 169017827
[3-[2-[2-(4-fluorophenyl)propan-2-yloxy]-2-oxoethoxy]-4-methyl-5-[2-[2-(4-nitrophenyl)propan-2-yloxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 169017848
(2-benzamido-2-oxoethyl) 3-fluoro-4-methoxybenzoate
CID 8702579
[4-[2-(4-fluorophenyl)propan-2-yloxycarbonyloxy]-3,5-dimethylphenyl]-diphenylsulfanium
CID 169017415
[2-(4-fluoroanilino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2501342
[3-[2-(3,5-difluorophenyl)propan-2-yloxycarbonyl]phenyl]-diphenylsulfanium
CID 169017403
[2-oxo-2-(2-phenoxyanilino)ethyl] 3-fluoro-4-methoxybenzoate
CID 8702272
(4-tert-butylphenyl)-diphenylsulfanium;4-fluorobenzoate
CID 87756598
[2-(2-methylpent-3-yn-2-yloxy)-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate
CID 169050889
[3-[2-(3-fluorophenyl)propan-2-yloxycarbonyl]phenyl]-diphenylsulfanium
CID 169017864
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903294

Frequently Asked Questions

What is the IUPAC name of [5-[2-[2-(4-fluorophenyl)propan-2-yloxy]-2-oxoethoxy]carbonyl-2-methoxyphenyl]-diphenylsulfanium?
The IUPAC name of [5-[2-[2-(4-fluorophenyl)propan-2-yloxy]-2-oxoethoxy]carbonyl-2-methoxyphenyl]-diphenylsulfanium (CID 169017299) is [5-[2-[2-(4-fluorophenyl)propan-2-yloxy]-2-oxoethoxy]carbonyl-2-methoxyphenyl]-diphenylsulfanium.
What is the SMILES notation for [5-[2-[2-(4-fluorophenyl)propan-2-yloxy]-2-oxoethoxy]carbonyl-2-methoxyphenyl]-diphenylsulfanium?
The canonical SMILES for [5-[2-[2-(4-fluorophenyl)propan-2-yloxy]-2-oxoethoxy]carbonyl-2-methoxyphenyl]-diphenylsulfanium is COc1ccc(C(=O)OCC(=O)OC(C)(C)c2ccc(F)cc2)cc1[S+](c1ccccc1)c1ccccc1.
What is the InChIKey of [5-[2-[2-(4-fluorophenyl)propan-2-yloxy]-2-oxoethoxy]carbonyl-2-methoxyphenyl]-diphenylsulfanium?
The InChIKey is OUQKEGNTJYKEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FO5S/c1-31(2,23-15-17-24(32)18-16-23)37-29(33)21-36-30(34)22-14-19-27(35-3)28(20-22)38(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 [5-[2-[2-(4-fluorophenyl)propan-2-yloxy]-2-oxoethoxy]carbonyl-2-methoxyphenyl]-diphenylsulfanium?
[5-[2-[2-(4-fluorophenyl)propan-2-yloxy]-2-oxoethoxy]carbonyl-2-methoxyphenyl]-diphenylsulfanium has a molecular weight of 531.63 g/mol, XLogP of 6.57, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[2-(4-fluorophenyl)propan-2-yloxy]-2-oxoethoxy]carbonyl-2-methoxyphenyl]-diphenylsulfanium is sourced from PubChem (CID 169017299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).