[5-[2-[1-(3-fluorophenyl)cyclopentyl]oxy-2-oxoethoxy]carbonyl-2-methoxyphenyl]-diphenylsulfanium

C33H30FO5S+ — CID 169017094

IUPAC[5-[2-[1-(3-fluorophenyl)cyclopentyl]oxy-2-oxoethoxy]carbonyl-2-methoxyphenyl]-diphenylsulfanium
SMILESCOc1ccc(C(=O)OCC(=O)OC2(c3cccc(F)c3)CCCC2)cc1[S+](c1ccccc1)c1ccccc1
InChIInChI=1S/C33H30FO5S/c1-37-29-18-17-24(21-30(29)40(27-13-4-2-5-14-27)28-15-6-3-7-16-28)32(36)38-23-31(35)39-33(19-8-9-20-33)25-11-10-12-26(34)22-25/h2-7,10-18,21-22H,8-9,19-20,23H2,1H3/q+1
InChIKeyLNTBYGFONDSYJB-UHFFFAOYSA-N
MW557.66 g/mol
LogP7.10
Rot. Bonds9

About [5-[2-[1-(3-fluorophenyl)cyclopentyl]oxy-2-oxoethoxy]carbonyl-2-methoxyphenyl]-diphenylsulfanium

[5-[2-[1-(3-fluorophenyl)cyclopentyl]oxy-2-oxoethoxy]carbonyl-2-methoxyphenyl]-diphenylsulfanium (PubChem CID 169017094) has the molecular formula C33H30FO5S+ and a molecular weight of 557.66 g/mol. Its IUPAC name is [5-[2-[1-(3-fluorophenyl)cyclopentyl]oxy-2-oxoethoxy]carbonyl-2-methoxyphenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[5-[2-[1-(3-fluorophenyl)cyclopentyl]oxy-2-oxoethoxy]carbonyl-2-methoxyphenyl]-diphenylsulfanium
PubChem CID169017094
Molecular FormulaC33H30FO5S+
Molecular Weight557.66 g/mol
Exact Mass557.18
IUPAC Name[5-[2-[1-(3-fluorophenyl)cyclopentyl]oxy-2-oxoethoxy]carbonyl-2-methoxyphenyl]-diphenylsulfanium
SMILESCOc1ccc(C(=O)OCC(=O)OC2(c3cccc(F)c3)CCCC2)cc1[S+](c1ccccc1)c1ccccc1
InChIInChI=1S/C33H30FO5S/c1-37-29-18-17-24(21-30(29)40(27-13-4-2-5-14-27)28-15-6-3-7-16-28)32(36)38-23-31(35)39-33(19-8-9-20-33)25-11-10-12-26(34)22-25/h2-7,10-18,21-22H,8-9,19-20,23H2,1H3/q+1
InChIKeyLNTBYGFONDSYJB-UHFFFAOYSA-N
XLogP7.10
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.66
LogP ≤ 57.10
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

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
[5-[2-[2-(3-Fluorophenyl)propan-2-yloxy]-2-oxoethoxy]carbonyl-2-methoxyphenyl]-diphenylsulfanium
CID 169017030
2-[4-(Trifluoromethoxy)phenyl]propan-2-yl 3-dibenzothiophen-5-ium-5-ylbenzoate
CID 169017157
[2-Methoxy-5-[2-oxo-2-[2-[4-(trifluoromethoxy)phenyl]propan-2-yloxy]ethoxy]carbonylphenyl]-diphenylsulfanium
CID 169017226
[5-[2-[2-(4-Fluorophenyl)propan-2-yloxy]-2-oxoethoxy]carbonyl-2-methoxyphenyl]-diphenylsulfanium
CID 169017299
[2-Oxo-2-[2-[4-(trifluoromethoxy)phenyl]propan-2-yloxy]ethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate
CID 169017301
[2-Oxo-2-[2-[4-(trifluoromethyl)phenyl]propan-2-yloxy]ethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate
CID 169017311
[2-Oxo-2-[2-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yloxy]ethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate
CID 169017329
[2-[1-(3-Fluorophenyl)cyclopentyl]oxy-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate
CID 169017426

Frequently Asked Questions

What is the IUPAC name of [5-[2-[1-(3-fluorophenyl)cyclopentyl]oxy-2-oxoethoxy]carbonyl-2-methoxyphenyl]-diphenylsulfanium?
The IUPAC name of [5-[2-[1-(3-fluorophenyl)cyclopentyl]oxy-2-oxoethoxy]carbonyl-2-methoxyphenyl]-diphenylsulfanium (CID 169017094) is [5-[2-[1-(3-fluorophenyl)cyclopentyl]oxy-2-oxoethoxy]carbonyl-2-methoxyphenyl]-diphenylsulfanium.
What is the SMILES notation for [5-[2-[1-(3-fluorophenyl)cyclopentyl]oxy-2-oxoethoxy]carbonyl-2-methoxyphenyl]-diphenylsulfanium?
The canonical SMILES for [5-[2-[1-(3-fluorophenyl)cyclopentyl]oxy-2-oxoethoxy]carbonyl-2-methoxyphenyl]-diphenylsulfanium is COc1ccc(C(=O)OCC(=O)OC2(c3cccc(F)c3)CCCC2)cc1[S+](c1ccccc1)c1ccccc1.
What is the InChIKey of [5-[2-[1-(3-fluorophenyl)cyclopentyl]oxy-2-oxoethoxy]carbonyl-2-methoxyphenyl]-diphenylsulfanium?
The InChIKey is LNTBYGFONDSYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FO5S/c1-37-29-18-17-24(21-30(29)40(27-13-4-2-5-14-27)28-15-6-3-7-16-28)32(36)38-23-31(35)39-33(19-8-9-20-33)25-11-10-12-26(34)22-25/h2-7,10-18,21-22H,8-9,19-20,23H2,1H3/q+1.
What are the key properties of [5-[2-[1-(3-fluorophenyl)cyclopentyl]oxy-2-oxoethoxy]carbonyl-2-methoxyphenyl]-diphenylsulfanium?
[5-[2-[1-(3-fluorophenyl)cyclopentyl]oxy-2-oxoethoxy]carbonyl-2-methoxyphenyl]-diphenylsulfanium has a molecular weight of 557.66 g/mol, XLogP of 7.10, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[1-(3-fluorophenyl)cyclopentyl]oxy-2-oxoethoxy]carbonyl-2-methoxyphenyl]-diphenylsulfanium is sourced from PubChem (CID 169017094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).