2-[4-(trifluoromethoxy)phenyl]propan-2-yl 3-dibenzothiophen-5-ium-5-ylbenzoate

C29H22F3O3S+ — CID 169017157

IUPAC2-[4-(trifluoromethoxy)phenyl]propan-2-yl 3-dibenzothiophen-5-ium-5-ylbenzoate
SMILESCC(C)(OC(=O)c1cccc(-[s+]2c3ccccc3c3ccccc32)c1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C29H22F3O3S/c1-28(2,20-14-16-21(17-15-20)34-29(30,31)32)35-27(33)19-8-7-9-22(18-19)36-25-12-5-3-10-23(25)24-11-4-6-13-26(24)36/h3-18H,1-2H3/q+1
InChIKeyNIZACSPDQPSARM-UHFFFAOYSA-N
MW507.55 g/mol
LogP8.72
Rot. Bonds5

About 2-[4-(trifluoromethoxy)phenyl]propan-2-yl 3-dibenzothiophen-5-ium-5-ylbenzoate

2-[4-(trifluoromethoxy)phenyl]propan-2-yl 3-dibenzothiophen-5-ium-5-ylbenzoate (PubChem CID 169017157) has the molecular formula C29H22F3O3S+ and a molecular weight of 507.55 g/mol. Its IUPAC name is 2-[4-(trifluoromethoxy)phenyl]propan-2-yl 3-dibenzothiophen-5-ium-5-ylbenzoate.

Molecular Properties

Compound Name2-[4-(trifluoromethoxy)phenyl]propan-2-yl 3-dibenzothiophen-5-ium-5-ylbenzoate
PubChem CID169017157
Molecular FormulaC29H22F3O3S+
Molecular Weight507.55 g/mol
Exact Mass507.12
IUPAC Name2-[4-(trifluoromethoxy)phenyl]propan-2-yl 3-dibenzothiophen-5-ium-5-ylbenzoate
SMILESCC(C)(OC(=O)c1cccc(-[s+]2c3ccccc3c3ccccc32)c1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C29H22F3O3S/c1-28(2,20-14-16-21(17-15-20)34-29(30,31)32)35-27(33)19-8-7-9-22(18-19)36-25-12-5-3-10-23(25)24-11-4-6-13-26(24)36/h3-18H,1-2H3/q+1
InChIKeyNIZACSPDQPSARM-UHFFFAOYSA-N
XLogP8.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.55
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-(trifluoromethoxy)phenyl]propan-2-yl 3-dibenzothiophen-5-ium-5-ylbenzoate 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

methyl 4-[(E)-2-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]ethenyl]benzoate
CID 25058307
3-(4-Methoxyphenyl)benzothieno[2,3-c]pyran-1-one
CID 42632132
Ethyl 2-fluoro-4-[2-(4-methoxyphenyl)-1-benzothiophen-3-yl]benzoate
CID 156602612
3-[difluoro(phenylsulfanyl)methyl]-3-[(E)-4-(3-methoxyphenyl)but-3-enyl]-2-benzofuran-1-one
CID 73057054
3-[difluoro(phenylsulfanyl)methyl]-3-[(E)-5-(3-methoxyphenyl)pent-4-enyl]-2-benzofuran-1-one
CID 73057943
Methyl 2-(4-tert-butylphenyl)sulfanyl-4-[4-(trifluoromethoxy)phenyl]benzoate
CID 58007859
4-Methoxybenzyl 4-(3-(benzyloxy)phenylthio)-3-(trifluoromethyl)benzoate
CID 58014089
Methyl 6-(4-trifluoromethoxyphenyl)benzo[b]thiophene-2-carboxylate
CID 90141185
(4-Propylphenyl) 7-fluoro-6-(4-propylphenyl)-1-benzothiophene-2-carboxylate
CID 132265573
2-(3,4-Difluorophenyl)propan-2-yl 3-dibenzothiophen-5-ium-5-ylbenzoate
CID 169016997
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethoxy)phenyl]propan-2-yl 3-dibenzothiophen-5-ium-5-ylbenzoate?
The IUPAC name of 2-[4-(trifluoromethoxy)phenyl]propan-2-yl 3-dibenzothiophen-5-ium-5-ylbenzoate (CID 169017157) is 2-[4-(trifluoromethoxy)phenyl]propan-2-yl 3-dibenzothiophen-5-ium-5-ylbenzoate.
What is the SMILES notation for 2-[4-(trifluoromethoxy)phenyl]propan-2-yl 3-dibenzothiophen-5-ium-5-ylbenzoate?
The canonical SMILES for 2-[4-(trifluoromethoxy)phenyl]propan-2-yl 3-dibenzothiophen-5-ium-5-ylbenzoate is CC(C)(OC(=O)c1cccc(-[s+]2c3ccccc3c3ccccc32)c1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[4-(trifluoromethoxy)phenyl]propan-2-yl 3-dibenzothiophen-5-ium-5-ylbenzoate?
The InChIKey is NIZACSPDQPSARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F3O3S/c1-28(2,20-14-16-21(17-15-20)34-29(30,31)32)35-27(33)19-8-7-9-22(18-19)36-25-12-5-3-10-23(25)24-11-4-6-13-26(24)36/h3-18H,1-2H3/q+1.
What are the key properties of 2-[4-(trifluoromethoxy)phenyl]propan-2-yl 3-dibenzothiophen-5-ium-5-ylbenzoate?
2-[4-(trifluoromethoxy)phenyl]propan-2-yl 3-dibenzothiophen-5-ium-5-ylbenzoate has a molecular weight of 507.55 g/mol, XLogP of 8.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethoxy)phenyl]propan-2-yl 3-dibenzothiophen-5-ium-5-ylbenzoate is sourced from PubChem (CID 169017157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).