methyl 5-(4-fluorophenyl)dibenzothiophen-5-ium-2-carboxylate

C20H14FO2S+ — CID 171589717

IUPACmethyl 5-(4-fluorophenyl)dibenzothiophen-5-ium-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c1ccccc1[s+]2-c1ccc(F)cc1
InChIInChI=1S/C20H14FO2S/c1-23-20(22)13-6-11-19-17(12-13)16-4-2-3-5-18(16)24(19)15-9-7-14(21)8-10-15/h2-12H,1H3/q+1
InChIKeyCOHZJZGVLMBXEU-UHFFFAOYSA-N
MW337.40 g/mol
LogP5.66
Rot. Bonds2

About methyl 5-(4-fluorophenyl)dibenzothiophen-5-ium-2-carboxylate

methyl 5-(4-fluorophenyl)dibenzothiophen-5-ium-2-carboxylate (PubChem CID 171589717) has the molecular formula C20H14FO2S+ and a molecular weight of 337.40 g/mol. Its IUPAC name is methyl 5-(4-fluorophenyl)dibenzothiophen-5-ium-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-fluorophenyl)dibenzothiophen-5-ium-2-carboxylate
PubChem CID171589717
Molecular FormulaC20H14FO2S+
Molecular Weight337.40 g/mol
Exact Mass337.07
IUPAC Namemethyl 5-(4-fluorophenyl)dibenzothiophen-5-ium-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c1ccccc1[s+]2-c1ccc(F)cc1
InChIInChI=1S/C20H14FO2S/c1-23-20(22)13-6-11-19-17(12-13)16-4-2-3-5-18(16)24(19)15-9-7-14(21)8-10-15/h2-12H,1H3/q+1
InChIKeyCOHZJZGVLMBXEU-UHFFFAOYSA-N
XLogP5.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.40
LogP ≤ 55.66
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

methyl 5-[4-(trifluoromethylsulfanyl)phenyl]dibenzothiophen-5-ium-2-carboxylate
CID 171589669
dimethyl 5-(4-methylphenyl)dibenzothiophen-5-ium-2,8-dicarboxylate
CID 171589937
methyl 5-(4-fluorophenyl)dibenzothiophen-5-ium-1-carboxylate
CID 171589736
methyl 5-dibenzothiophen-5-ium-5-yl-2-fluorobenzoate
CID 171721968
1-[5-(3-fluorophenyl)dibenzothiophen-5-ium-2-yl]ethanone
CID 171589548
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
1,1,1-trifluoropropan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate
CID 171721859
CID 170307924
CID 170307924
1-[5-(4-fluorophenyl)dibenzothiophen-5-ium-2-yl]ethanone;5-(4-methylphenyl)dibenzothiophen-5-ium;(3-methylphenyl)-[5-(4-methylphenyl)dibenzothiophen-5-ium-2-yl]methanone;5-phenyldibenzothiophen-5-ium;1-(5-phenyldibenzothiophen-5-ium-2-yl)ethanone;phenyl-(5-phenyldibenzothiophen-5-ium-2-yl)methanone;5-(2,4,6-trimethylphenyl)dibenzothiophen-5-ium
CID 160650745
(3-methylcyclohex-2-en-1-yl) 5-phenyldibenzothiophen-5-ium-2-carboxylate
CID 171589727
sodium;hydride;methyl 4-fluorobenzoate
CID 174143193

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-fluorophenyl)dibenzothiophen-5-ium-2-carboxylate?
The IUPAC name of methyl 5-(4-fluorophenyl)dibenzothiophen-5-ium-2-carboxylate (CID 171589717) is methyl 5-(4-fluorophenyl)dibenzothiophen-5-ium-2-carboxylate.
What is the SMILES notation for methyl 5-(4-fluorophenyl)dibenzothiophen-5-ium-2-carboxylate?
The canonical SMILES for methyl 5-(4-fluorophenyl)dibenzothiophen-5-ium-2-carboxylate is COC(=O)c1ccc2c(c1)c1ccccc1[s+]2-c1ccc(F)cc1.
What is the InChIKey of methyl 5-(4-fluorophenyl)dibenzothiophen-5-ium-2-carboxylate?
The InChIKey is COHZJZGVLMBXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FO2S/c1-23-20(22)13-6-11-19-17(12-13)16-4-2-3-5-18(16)24(19)15-9-7-14(21)8-10-15/h2-12H,1H3/q+1.
What are the key properties of methyl 5-(4-fluorophenyl)dibenzothiophen-5-ium-2-carboxylate?
methyl 5-(4-fluorophenyl)dibenzothiophen-5-ium-2-carboxylate has a molecular weight of 337.40 g/mol, XLogP of 5.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-fluorophenyl)dibenzothiophen-5-ium-2-carboxylate is sourced from PubChem (CID 171589717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).