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

C26H22F3O2S+ — CID 169017540

IUPAC2-[4-(trifluoromethyl)phenyl]propan-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate
SMILESCc1c[s+](-c2cccc(C(=O)OC(C)(C)c3ccc(C(F)(F)F)cc3)c2)c2ccccc12
InChIInChI=1S/C26H22F3O2S/c1-17-16-32(23-10-5-4-9-22(17)23)21-8-6-7-18(15-21)24(30)31-25(2,3)19-11-13-20(14-12-19)26(27,28)29/h4-16H,1-3H3/q+1
InChIKeyPSBGAZQZLNGMLS-UHFFFAOYSA-N
MW455.52 g/mol
LogP8.00
Rot. Bonds4

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

2-[4-(trifluoromethyl)phenyl]propan-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate (PubChem CID 169017540) has the molecular formula C26H22F3O2S+ and a molecular weight of 455.52 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)phenyl]propan-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)phenyl]propan-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate
PubChem CID169017540
Molecular FormulaC26H22F3O2S+
Molecular Weight455.52 g/mol
Exact Mass455.13
IUPAC Name2-[4-(trifluoromethyl)phenyl]propan-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate
SMILESCc1c[s+](-c2cccc(C(=O)OC(C)(C)c3ccc(C(F)(F)F)cc3)c2)c2ccccc12
InChIInChI=1S/C26H22F3O2S/c1-17-16-32(23-10-5-4-9-22(17)23)21-8-6-7-18(15-21)24(30)31-25(2,3)19-11-13-20(14-12-19)26(27,28)29/h4-16H,1-3H3/q+1
InChIKeyPSBGAZQZLNGMLS-UHFFFAOYSA-N
XLogP8.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.52
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(furan-2-yl)propan-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate
CID 169017308
2-(2-fluorophenyl)but-3-yn-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate
CID 169050679
2-[4-(trifluoromethyl)phenyl]propan-2-yl 2-[2,6-dimethyl-4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate
CID 169017887
2-cyclohex-2-en-1-ylbut-3-yn-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate
CID 169051047
[4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenyl] 2-(4-methylphenyl)propan-2-yl carbonate
CID 169017295
2-(3,5-difluorophenyl)propan-2-yl 3-(1-benzothiophen-1-ium-1-yl)benzoate
CID 169017513
2-(4-nitrophenyl)propan-2-yl 3-(2-methyl-1-benzothiophen-1-ium-1-yl)benzoate
CID 169017803
2-(2,5-difluorophenyl)propan-2-yl 3-(1-benzothiophen-1-ium-1-yl)benzoate
CID 169017699
2-(3,5-difluorophenyl)but-3-yn-2-yl 3-(1-benzothiophen-1-ium-1-yl)benzoate
CID 169051382
2-(3-hydroxyphenyl)propan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate
CID 169017118
[2-methyl-4-[4-(trifluoromethylsulfanyl)phenyl]but-3-yn-2-yl] 2-[2,6-dimethyl-4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate
CID 169051090
[3-[2-(3,5-difluorophenyl)propan-2-yloxycarbonyl]phenyl]-diphenylsulfanium
CID 169017403

Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)phenyl]propan-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate?
The IUPAC name of 2-[4-(trifluoromethyl)phenyl]propan-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate (CID 169017540) is 2-[4-(trifluoromethyl)phenyl]propan-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate.
What is the SMILES notation for 2-[4-(trifluoromethyl)phenyl]propan-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate?
The canonical SMILES for 2-[4-(trifluoromethyl)phenyl]propan-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate is Cc1c[s+](-c2cccc(C(=O)OC(C)(C)c3ccc(C(F)(F)F)cc3)c2)c2ccccc12.
What is the InChIKey of 2-[4-(trifluoromethyl)phenyl]propan-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate?
The InChIKey is PSBGAZQZLNGMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3O2S/c1-17-16-32(23-10-5-4-9-22(17)23)21-8-6-7-18(15-21)24(30)31-25(2,3)19-11-13-20(14-12-19)26(27,28)29/h4-16H,1-3H3/q+1.
What are the key properties of 2-[4-(trifluoromethyl)phenyl]propan-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate?
2-[4-(trifluoromethyl)phenyl]propan-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate has a molecular weight of 455.52 g/mol, XLogP of 8.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)phenyl]propan-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate is sourced from PubChem (CID 169017540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).