[5-[2-[2-(3-fluorophenyl)propan-2-yloxy]-2-oxoethoxy]carbonyl-2-methoxyphenyl]-diphenylsulfanium

C31H28FO5S+ — CID 169017030

IUPAC[5-[2-[2-(3-fluorophenyl)propan-2-yloxy]-2-oxoethoxy]carbonyl-2-methoxyphenyl]-diphenylsulfanium
SMILESCOc1ccc(C(=O)OCC(=O)OC(C)(C)c2cccc(F)c2)cc1[S+](c1ccccc1)c1ccccc1
InChIInChI=1S/C31H28FO5S/c1-31(2,23-11-10-12-24(32)20-23)37-29(33)21-36-30(34)22-17-18-27(35-3)28(19-22)38(25-13-6-4-7-14-25)26-15-8-5-9-16-26/h4-20H,21H2,1-3H3/q+1
InChIKeyJIZZXCCNBFHKAK-UHFFFAOYSA-N
MW531.63 g/mol
LogP6.57
Rot. Bonds9

About [5-[2-[2-(3-fluorophenyl)propan-2-yloxy]-2-oxoethoxy]carbonyl-2-methoxyphenyl]-diphenylsulfanium

[5-[2-[2-(3-fluorophenyl)propan-2-yloxy]-2-oxoethoxy]carbonyl-2-methoxyphenyl]-diphenylsulfanium (PubChem CID 169017030) has the molecular formula C31H28FO5S+ and a molecular weight of 531.63 g/mol. Its IUPAC name is [5-[2-[2-(3-fluorophenyl)propan-2-yloxy]-2-oxoethoxy]carbonyl-2-methoxyphenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[5-[2-[2-(3-fluorophenyl)propan-2-yloxy]-2-oxoethoxy]carbonyl-2-methoxyphenyl]-diphenylsulfanium
PubChem CID169017030
Molecular FormulaC31H28FO5S+
Molecular Weight531.63 g/mol
Exact Mass531.16
IUPAC Name[5-[2-[2-(3-fluorophenyl)propan-2-yloxy]-2-oxoethoxy]carbonyl-2-methoxyphenyl]-diphenylsulfanium
SMILESCOc1ccc(C(=O)OCC(=O)OC(C)(C)c2cccc(F)c2)cc1[S+](c1ccccc1)c1ccccc1
InChIInChI=1S/C31H28FO5S/c1-31(2,23-11-10-12-24(32)20-23)37-29(33)21-36-30(34)22-17-18-27(35-3)28(19-22)38(25-13-6-4-7-14-25)26-15-8-5-9-16-26/h4-20H,21H2,1-3H3/q+1
InChIKeyJIZZXCCNBFHKAK-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

Propan-2-yl 2-methyl-2-[4-[4-(4-methylphenyl)sulfanylbenzoyl]phenoxy]propanoate
CID 137364514
Propan-2-yl 2-[4-[4-(4-methoxyphenyl)sulfanylbenzoyl]phenoxy]-2-methylpropanoate
CID 137364516
5-(5-((2-(1-ethylcyclopentyloxy)-2-oxoethoxy)carbonyl)-2-methoxyphenyl)-5H-dibenzo[b,d]thiophenium 1,1-difluoro-2-(methacryloyloxy)ethanesulfonate
CID 86712468
[2-(1-Ethylcyclopentyl)oxy-2-oxoethyl] 3-[2-benzoyl-4-(trifluoromethyl)phenyl]sulfanyl-4-methoxybenzoate
CID 122705360
[2-(1-Ethylcyclopentyl)oxy-2-oxoethyl] 3-[5-[1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethyl]sulfonyloxydibenzothiophen-5-yl]-4-methoxybenzoate
CID 140636024
[2-(1-Ethylcyclopentyl)oxy-2-oxoethyl] 4-methoxy-3-[9-oxo-2-(trifluoromethyl)thioxanthen-10-ium-10-yl]benzoate
CID 149359753
6-[4-[4-[4-[2-(2-Fluoroprop-2-enoyloxy)ethoxy]phenyl]phenyl]sulfanylcarbonylphenoxy]hexyl 2-methylprop-2-enoate
CID 155241436
2-[4-[4-[4-(3-Prop-2-enoyloxypropoxy)phenyl]phenyl]sulfanylcarbonylphenoxy]ethyl 2-fluoroprop-2-enoate
CID 155241884
4-[4-[4-[4-(2-Prop-2-enoyloxyethoxy)benzoyl]sulfanylphenyl]phenoxy]butyl 2-fluoroprop-2-enoate
CID 155242045
2,2,2-Trifluoroethyl 10-phenylphenoxathiin-10-ium-2-carboxylate
CID 164747578
Diphenyl-[4-[2-[4-(trifluoromethoxy)phenyl]propan-2-yloxycarbonyl]phenyl]sulfanium
CID 169017029
[5-[2-[1-(3-Fluorophenyl)cyclopentyl]oxy-2-oxoethoxy]carbonyl-2-methoxyphenyl]-diphenylsulfanium
CID 169017094

Frequently Asked Questions

What is the IUPAC name of [5-[2-[2-(3-fluorophenyl)propan-2-yloxy]-2-oxoethoxy]carbonyl-2-methoxyphenyl]-diphenylsulfanium?
The IUPAC name of [5-[2-[2-(3-fluorophenyl)propan-2-yloxy]-2-oxoethoxy]carbonyl-2-methoxyphenyl]-diphenylsulfanium (CID 169017030) is [5-[2-[2-(3-fluorophenyl)propan-2-yloxy]-2-oxoethoxy]carbonyl-2-methoxyphenyl]-diphenylsulfanium.
What is the SMILES notation for [5-[2-[2-(3-fluorophenyl)propan-2-yloxy]-2-oxoethoxy]carbonyl-2-methoxyphenyl]-diphenylsulfanium?
The canonical SMILES for [5-[2-[2-(3-fluorophenyl)propan-2-yloxy]-2-oxoethoxy]carbonyl-2-methoxyphenyl]-diphenylsulfanium is COc1ccc(C(=O)OCC(=O)OC(C)(C)c2cccc(F)c2)cc1[S+](c1ccccc1)c1ccccc1.
What is the InChIKey of [5-[2-[2-(3-fluorophenyl)propan-2-yloxy]-2-oxoethoxy]carbonyl-2-methoxyphenyl]-diphenylsulfanium?
The InChIKey is JIZZXCCNBFHKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FO5S/c1-31(2,23-11-10-12-24(32)20-23)37-29(33)21-36-30(34)22-17-18-27(35-3)28(19-22)38(25-13-6-4-7-14-25)26-15-8-5-9-16-26/h4-20H,21H2,1-3H3/q+1.
What are the key properties of [5-[2-[2-(3-fluorophenyl)propan-2-yloxy]-2-oxoethoxy]carbonyl-2-methoxyphenyl]-diphenylsulfanium?
[5-[2-[2-(3-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-(3-fluorophenyl)propan-2-yloxy]-2-oxoethoxy]carbonyl-2-methoxyphenyl]-diphenylsulfanium is sourced from PubChem (CID 169017030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).