2-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl 4-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate

C26H22F3O2S2+ — CID 169017856

IUPAC2-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl 4-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate
SMILESCc1c[s+](-c2ccc(C(=O)OC(C)(C)c3ccc(SC(F)(F)F)cc3)cc2)c2ccccc12
InChIInChI=1S/C26H22F3O2S2/c1-17-16-33(23-7-5-4-6-22(17)23)21-14-8-18(9-15-21)24(30)31-25(2,3)19-10-12-20(13-11-19)32-26(27,28)29/h4-16H,1-3H3/q+1
InChIKeyKIBROODWYSQHEC-UHFFFAOYSA-N
MW487.59 g/mol
LogP8.59
Rot. Bonds5

About 2-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl 4-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate

2-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl 4-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate (PubChem CID 169017856) has the molecular formula C26H22F3O2S2+ and a molecular weight of 487.59 g/mol. Its IUPAC name is 2-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl 4-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate.

Molecular Properties

Compound Name2-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl 4-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate
PubChem CID169017856
Molecular FormulaC26H22F3O2S2+
Molecular Weight487.59 g/mol
Exact Mass487.10
IUPAC Name2-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl 4-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate
SMILESCc1c[s+](-c2ccc(C(=O)OC(C)(C)c3ccc(SC(F)(F)F)cc3)cc2)c2ccccc12
InChIInChI=1S/C26H22F3O2S2/c1-17-16-33(23-7-5-4-6-22(17)23)21-14-8-18(9-15-21)24(30)31-25(2,3)19-10-12-20(13-11-19)32-26(27,28)29/h4-16H,1-3H3/q+1
InChIKeyKIBROODWYSQHEC-UHFFFAOYSA-N
XLogP8.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.59
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-{4-[2-(4-Trifluoromethyl-phenyl)-acetoxymethyl]-phenylsulfanylmethyl}-benzoic acid
CID 58119470
methyl 4-[(Z)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3,3,3-trifluoroprop-1-enyl]benzoate
CID 14776670
Methyl 2-{[1-(4-fluorophenyl)-3-oxo-3-phenylpropyl]thio}benzoate
CID 2826069
Benzoic acid, p-benzylthio-, ethyl ester
CID 143543
2-(Methylthio)benzoic acid, 2-(trifluoromethyl)benzyl ester
CID 91721098
4-(Methylthio)benzoic acid, 2-(trifluoromethyl)benzyl ester
CID 91721114
4-(Methylthio)benzoic acid, 2,6-difluoro-alpha-methylbenzyl ester
CID 91724923
1-Benzoyl-2-(4-methylthio)benzoyloxyethene
CID 6438882
6-(4-Fluorophenyl)-3-(4-methylsulfanylphenyl)-4-phenylpyran-2-one
CID 11395119
4-(4-Methylsulfanylphenyl)-3-phenyl-6-[4-(trifluoromethyl)phenyl]pyran-2-one
CID 11453424
6-(4-Fluorophenyl)-4-(4-methylsulfanylphenyl)-3-phenylpyran-2-one
CID 11749567
3-(4-Methylsulfanylphenyl)-4-phenyl-6-[4-(trifluoromethyl)phenyl]pyran-2-one
CID 11750975

Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl 4-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate?
The IUPAC name of 2-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl 4-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate (CID 169017856) is 2-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl 4-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate.
What is the SMILES notation for 2-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl 4-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate?
The canonical SMILES for 2-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl 4-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate is Cc1c[s+](-c2ccc(C(=O)OC(C)(C)c3ccc(SC(F)(F)F)cc3)cc2)c2ccccc12.
What is the InChIKey of 2-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl 4-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate?
The InChIKey is KIBROODWYSQHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3O2S2/c1-17-16-33(23-7-5-4-6-22(17)23)21-14-8-18(9-15-21)24(30)31-25(2,3)19-10-12-20(13-11-19)32-26(27,28)29/h4-16H,1-3H3/q+1.
What are the key properties of 2-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl 4-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate?
2-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl 4-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate has a molecular weight of 487.59 g/mol, XLogP of 8.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethylsulfanyl)phenyl]propan-2-yl 4-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate is sourced from PubChem (CID 169017856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).