methyl 5-[4-(trifluoromethylsulfanyl)phenyl]dibenzothiophen-5-ium-2-carboxylate

C21H14F3O2S2+ — CID 171589669

IUPACmethyl 5-[4-(trifluoromethylsulfanyl)phenyl]dibenzothiophen-5-ium-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c1ccccc1[s+]2-c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C21H14F3O2S2/c1-26-20(25)13-6-11-19-17(12-13)16-4-2-3-5-18(16)28(19)15-9-7-14(8-10-15)27-21(22,23)24/h2-12H,1H3/q+1
InChIKeyOJPSGAZGCHAPGW-UHFFFAOYSA-N
MW419.47 g/mol
LogP7.13
Rot. Bonds3

About methyl 5-[4-(trifluoromethylsulfanyl)phenyl]dibenzothiophen-5-ium-2-carboxylate

methyl 5-[4-(trifluoromethylsulfanyl)phenyl]dibenzothiophen-5-ium-2-carboxylate (PubChem CID 171589669) has the molecular formula C21H14F3O2S2+ and a molecular weight of 419.47 g/mol. Its IUPAC name is methyl 5-[4-(trifluoromethylsulfanyl)phenyl]dibenzothiophen-5-ium-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-(trifluoromethylsulfanyl)phenyl]dibenzothiophen-5-ium-2-carboxylate
PubChem CID171589669
Molecular FormulaC21H14F3O2S2+
Molecular Weight419.47 g/mol
Exact Mass419.04
IUPAC Namemethyl 5-[4-(trifluoromethylsulfanyl)phenyl]dibenzothiophen-5-ium-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c1ccccc1[s+]2-c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C21H14F3O2S2/c1-26-20(25)13-6-11-19-17(12-13)16-4-2-3-5-18(16)28(19)15-9-7-14(8-10-15)27-21(22,23)24/h2-12H,1H3/q+1
InChIKeyOJPSGAZGCHAPGW-UHFFFAOYSA-N
XLogP7.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.47
LogP ≤ 57.13
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

methyl 5-(4-fluorophenyl)dibenzothiophen-5-ium-2-carboxylate
CID 171589717
dimethyl 5-(4-methylphenyl)dibenzothiophen-5-ium-2,8-dicarboxylate
CID 171589937
1,1,1-trifluoropropan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate
CID 171721859
1-[5-(3-fluorophenyl)dibenzothiophen-5-ium-2-yl]ethanone
CID 171589548
methyl 5-dibenzothiophen-5-ium-5-yl-2-fluorobenzoate
CID 171721968
2-methoxyethyl 4-dibenzothiophen-5-ium-5-ylbenzoate
CID 164746435
methyl 5-[4-[2-[(1-methyl-2,3-dihydroinden-1-yl)oxy]-2-oxoethoxy]phenyl]dibenzothiophen-5-ium-2-carboxylate
CID 171589714
2-(furan-2-yl)propan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate
CID 169017852
(3-methylcyclohex-2-en-1-yl) 5-phenyldibenzothiophen-5-ium-2-carboxylate
CID 171589727
2-phenyl-1-[4-(trifluoromethylsulfanyl)phenyl]ethanone
CID 146008554
(4,6-difluoro-1-methylinden-1-yl) 5-phenyldibenzothiophen-5-ium-2-carboxylate
CID 171589622
methyl 3-(trifluoromethyl)-1,2-benzoxazole-5-carboxylate
CID 91756191

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(trifluoromethylsulfanyl)phenyl]dibenzothiophen-5-ium-2-carboxylate?
The IUPAC name of methyl 5-[4-(trifluoromethylsulfanyl)phenyl]dibenzothiophen-5-ium-2-carboxylate (CID 171589669) is methyl 5-[4-(trifluoromethylsulfanyl)phenyl]dibenzothiophen-5-ium-2-carboxylate.
What is the SMILES notation for methyl 5-[4-(trifluoromethylsulfanyl)phenyl]dibenzothiophen-5-ium-2-carboxylate?
The canonical SMILES for methyl 5-[4-(trifluoromethylsulfanyl)phenyl]dibenzothiophen-5-ium-2-carboxylate is COC(=O)c1ccc2c(c1)c1ccccc1[s+]2-c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of methyl 5-[4-(trifluoromethylsulfanyl)phenyl]dibenzothiophen-5-ium-2-carboxylate?
The InChIKey is OJPSGAZGCHAPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3O2S2/c1-26-20(25)13-6-11-19-17(12-13)16-4-2-3-5-18(16)28(19)15-9-7-14(8-10-15)27-21(22,23)24/h2-12H,1H3/q+1.
What are the key properties of methyl 5-[4-(trifluoromethylsulfanyl)phenyl]dibenzothiophen-5-ium-2-carboxylate?
methyl 5-[4-(trifluoromethylsulfanyl)phenyl]dibenzothiophen-5-ium-2-carboxylate has a molecular weight of 419.47 g/mol, XLogP of 7.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(trifluoromethylsulfanyl)phenyl]dibenzothiophen-5-ium-2-carboxylate is sourced from PubChem (CID 171589669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).