methyl 5-(4-fluorophenyl)dibenzothiophen-5-ium-1-carboxylate

C20H14FO2S+ — CID 171589736

IUPACmethyl 5-(4-fluorophenyl)dibenzothiophen-5-ium-1-carboxylate
SMILESCOC(=O)c1cccc2c1c1ccccc1[s+]2-c1ccc(F)cc1
InChIInChI=1S/C20H14FO2S/c1-23-20(22)16-6-4-8-18-19(16)15-5-2-3-7-17(15)24(18)14-11-9-13(21)10-12-14/h2-12H,1H3/q+1
InChIKeyUGECHPVOPWNUQJ-UHFFFAOYSA-N
MW337.40 g/mol
LogP5.66
Rot. Bonds2

About methyl 5-(4-fluorophenyl)dibenzothiophen-5-ium-1-carboxylate

methyl 5-(4-fluorophenyl)dibenzothiophen-5-ium-1-carboxylate (PubChem CID 171589736) 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-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-fluorophenyl)dibenzothiophen-5-ium-1-carboxylate
PubChem CID171589736
Molecular FormulaC20H14FO2S+
Molecular Weight337.40 g/mol
Exact Mass337.07
IUPAC Namemethyl 5-(4-fluorophenyl)dibenzothiophen-5-ium-1-carboxylate
SMILESCOC(=O)c1cccc2c1c1ccccc1[s+]2-c1ccc(F)cc1
InChIInChI=1S/C20H14FO2S/c1-23-20(22)16-6-4-8-18-19(16)15-5-2-3-7-17(15)24(18)14-11-9-13(21)10-12-14/h2-12H,1H3/q+1
InChIKeyUGECHPVOPWNUQJ-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-fluorophenyl)dibenzothiophen-5-ium-2-carboxylate
CID 171589717
methyl 5-dibenzothiophen-5-ium-5-yl-2-fluorobenzoate
CID 171721968
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
2-O-(2,6-dimethoxyphenyl) 1-O-methyl benzene-1,2-dicarboxylate
CID 6424506
sodium;hydride;methyl naphthalene-1-carboxylate
CID 173423630
methyl 5-fluoro-2-naphthalen-1-ylbenzoate
CID 141376687
methyl 2-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]benzoate
CID 134116924
tetramethyl naphthalene-1,4,5,8-tetracarboxylate
CID 520552
methyl 2-(naphthalen-1-ylmethyliminomethyl)benzoate
CID 134113150
methyl 2-[acetyl-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]amino]benzoate
CID 113131230

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-fluorophenyl)dibenzothiophen-5-ium-1-carboxylate?
The IUPAC name of methyl 5-(4-fluorophenyl)dibenzothiophen-5-ium-1-carboxylate (CID 171589736) is methyl 5-(4-fluorophenyl)dibenzothiophen-5-ium-1-carboxylate.
What is the SMILES notation for methyl 5-(4-fluorophenyl)dibenzothiophen-5-ium-1-carboxylate?
The canonical SMILES for methyl 5-(4-fluorophenyl)dibenzothiophen-5-ium-1-carboxylate is COC(=O)c1cccc2c1c1ccccc1[s+]2-c1ccc(F)cc1.
What is the InChIKey of methyl 5-(4-fluorophenyl)dibenzothiophen-5-ium-1-carboxylate?
The InChIKey is UGECHPVOPWNUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FO2S/c1-23-20(22)16-6-4-8-18-19(16)15-5-2-3-7-17(15)24(18)14-11-9-13(21)10-12-14/h2-12H,1H3/q+1.
What are the key properties of methyl 5-(4-fluorophenyl)dibenzothiophen-5-ium-1-carboxylate?
methyl 5-(4-fluorophenyl)dibenzothiophen-5-ium-1-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-1-carboxylate is sourced from PubChem (CID 171589736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).