[2-oxo-2-[2-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yloxy]ethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate

C32H26F3O5S2+ — CID 169017329

IUPAC[2-oxo-2-[2-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yloxy]ethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)OC(C)(C)c2ccc(SC(F)(F)F)cc2)cc1-[s+]1c2ccccc2c2ccccc21
InChIInChI=1S/C32H26F3O5S2/c1-31(2,21-13-15-22(16-14-21)41-32(33,34)35)40-29(36)19-39-30(37)20-12-17-25(38-3)28(18-20)42-26-10-6-4-8-23(26)24-9-5-7-11-27(24)42/h4-18H,19H2,1-3H3/q+1
InChIKeyPLHJPQLOCOVIBP-UHFFFAOYSA-N
MW611.68 g/mol
LogP8.99
Rot. Bonds8

About [2-oxo-2-[2-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yloxy]ethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate

[2-oxo-2-[2-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yloxy]ethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate (PubChem CID 169017329) has the molecular formula C32H26F3O5S2+ and a molecular weight of 611.68 g/mol. Its IUPAC name is [2-oxo-2-[2-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yloxy]ethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-[2-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yloxy]ethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate
PubChem CID169017329
Molecular FormulaC32H26F3O5S2+
Molecular Weight611.68 g/mol
Exact Mass611.12
IUPAC Name[2-oxo-2-[2-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yloxy]ethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)OC(C)(C)c2ccc(SC(F)(F)F)cc2)cc1-[s+]1c2ccccc2c2ccccc21
InChIInChI=1S/C32H26F3O5S2/c1-31(2,21-13-15-22(16-14-21)41-32(33,34)35)40-29(36)19-39-30(37)20-12-17-25(38-3)28(18-20)42-26-10-6-4-8-23(26)24-9-5-7-11-27(24)42/h4-18H,19H2,1-3H3/q+1
InChIKeyPLHJPQLOCOVIBP-UHFFFAOYSA-N
XLogP8.99
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.68
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-oxo-2-[2-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yloxy]ethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
5-(5-((2-(1-ethylcyclopentyloxy)-2-oxoethoxy)carbonyl)-2-methoxyphenyl)-5H-dibenzo[b,d]thiophenium 3-hydroxyadamantane-acetoxy-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 86712479
[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
Diphenyl-[4-[2-[4-(trifluoromethoxy)phenyl]propan-2-yloxycarbonyl]phenyl]sulfanium
CID 169017029
[5-[2-[2-(3-Fluorophenyl)propan-2-yloxy]-2-oxoethoxy]carbonyl-2-methoxyphenyl]-diphenylsulfanium
CID 169017030
[5-[2-[1-(3-Fluorophenyl)cyclopentyl]oxy-2-oxoethoxy]carbonyl-2-methoxyphenyl]-diphenylsulfanium
CID 169017094
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

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yloxy]ethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate?
The IUPAC name of [2-oxo-2-[2-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yloxy]ethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate (CID 169017329) is [2-oxo-2-[2-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yloxy]ethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate.
What is the SMILES notation for [2-oxo-2-[2-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yloxy]ethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate?
The canonical SMILES for [2-oxo-2-[2-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yloxy]ethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate is COc1ccc(C(=O)OCC(=O)OC(C)(C)c2ccc(SC(F)(F)F)cc2)cc1-[s+]1c2ccccc2c2ccccc21.
What is the InChIKey of [2-oxo-2-[2-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yloxy]ethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate?
The InChIKey is PLHJPQLOCOVIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F3O5S2/c1-31(2,21-13-15-22(16-14-21)41-32(33,34)35)40-29(36)19-39-30(37)20-12-17-25(38-3)28(18-20)42-26-10-6-4-8-23(26)24-9-5-7-11-27(24)42/h4-18H,19H2,1-3H3/q+1.
What are the key properties of [2-oxo-2-[2-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yloxy]ethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate?
[2-oxo-2-[2-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yloxy]ethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate has a molecular weight of 611.68 g/mol, XLogP of 8.99, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yloxy]ethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate is sourced from PubChem (CID 169017329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).