methyl 5-dibenzothiophen-5-ium-5-yl-2-fluorobenzoate

C20H14FO2S+ — CID 171721968

IUPACmethyl 5-dibenzothiophen-5-ium-5-yl-2-fluorobenzoate
SMILESCOC(=O)c1cc(-[s+]2c3ccccc3c3ccccc32)ccc1F
InChIInChI=1S/C20H14FO2S/c1-23-20(22)16-12-13(10-11-17(16)21)24-18-8-4-2-6-14(18)15-7-3-5-9-19(15)24/h2-12H,1H3/q+1
InChIKeyFETYMUIJMYGOON-UHFFFAOYSA-N
MW337.40 g/mol
LogP5.66
Rot. Bonds2

About methyl 5-dibenzothiophen-5-ium-5-yl-2-fluorobenzoate

methyl 5-dibenzothiophen-5-ium-5-yl-2-fluorobenzoate (PubChem CID 171721968) has the molecular formula C20H14FO2S+ and a molecular weight of 337.40 g/mol. Its IUPAC name is methyl 5-dibenzothiophen-5-ium-5-yl-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 5-dibenzothiophen-5-ium-5-yl-2-fluorobenzoate
PubChem CID171721968
Molecular FormulaC20H14FO2S+
Molecular Weight337.40 g/mol
Exact Mass337.07
IUPAC Namemethyl 5-dibenzothiophen-5-ium-5-yl-2-fluorobenzoate
SMILESCOC(=O)c1cc(-[s+]2c3ccccc3c3ccccc32)ccc1F
InChIInChI=1S/C20H14FO2S/c1-23-20(22)16-12-13(10-11-17(16)21)24-18-8-4-2-6-14(18)15-7-3-5-9-19(15)24/h2-12H,1H3/q+1
InChIKeyFETYMUIJMYGOON-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-(4-fluorophenyl)dibenzothiophen-5-ium-1-carboxylate
CID 171589736
methyl 2-fluoro-5-iodobenzoate
CID 24820379
methyl 5-[4-(trifluoromethylsulfanyl)phenyl]dibenzothiophen-5-ium-2-carboxylate
CID 171589669
methyl 2-fluoro-5-(2-oxoethyl)benzoate
CID 57443298
methyl 2-fluoro-5-[(2-hydroxyphenyl)methylamino]benzoate
CID 43715405
methyl 5-(3-amino-3-oxoprop-1-enyl)-2-fluorobenzoate
CID 169482221
2-(4-fluoro-3-methoxycarbonylphenyl)prop-2-enoic acid
CID 175964805
methyl 5-[(2R)-2-amino-1-hydroxypropan-2-yl]-2-fluorobenzoate
CID 129322866
methyl 5-(2,3-difluorophenyl)-2-fluorobenzoate
CID 134635149
methyl 5-cyclopropyl-2-fluorobenzoate
CID 126696591
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060

Frequently Asked Questions

What is the IUPAC name of methyl 5-dibenzothiophen-5-ium-5-yl-2-fluorobenzoate?
The IUPAC name of methyl 5-dibenzothiophen-5-ium-5-yl-2-fluorobenzoate (CID 171721968) is methyl 5-dibenzothiophen-5-ium-5-yl-2-fluorobenzoate.
What is the SMILES notation for methyl 5-dibenzothiophen-5-ium-5-yl-2-fluorobenzoate?
The canonical SMILES for methyl 5-dibenzothiophen-5-ium-5-yl-2-fluorobenzoate is COC(=O)c1cc(-[s+]2c3ccccc3c3ccccc32)ccc1F.
What is the InChIKey of methyl 5-dibenzothiophen-5-ium-5-yl-2-fluorobenzoate?
The InChIKey is FETYMUIJMYGOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FO2S/c1-23-20(22)16-12-13(10-11-17(16)21)24-18-8-4-2-6-14(18)15-7-3-5-9-19(15)24/h2-12H,1H3/q+1.
What are the key properties of methyl 5-dibenzothiophen-5-ium-5-yl-2-fluorobenzoate?
methyl 5-dibenzothiophen-5-ium-5-yl-2-fluorobenzoate 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-dibenzothiophen-5-ium-5-yl-2-fluorobenzoate is sourced from PubChem (CID 171721968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).