1-[5-(3-fluorophenyl)dibenzothiophen-5-ium-2-yl]ethanone

C20H14FOS+ — CID 171589548

IUPAC1-[5-(3-fluorophenyl)dibenzothiophen-5-ium-2-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)c1ccccc1[s+]2-c1cccc(F)c1
InChIInChI=1S/C20H14FOS/c1-13(22)14-9-10-20-18(11-14)17-7-2-3-8-19(17)23(20)16-6-4-5-15(21)12-16/h2-12H,1H3/q+1
InChIKeyZEMCWITXBDAEQR-UHFFFAOYSA-N
MW321.40 g/mol
LogP6.07
Rot. Bonds2

About 1-[5-(3-fluorophenyl)dibenzothiophen-5-ium-2-yl]ethanone

1-[5-(3-fluorophenyl)dibenzothiophen-5-ium-2-yl]ethanone (PubChem CID 171589548) has the molecular formula C20H14FOS+ and a molecular weight of 321.40 g/mol. Its IUPAC name is 1-[5-(3-fluorophenyl)dibenzothiophen-5-ium-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(3-fluorophenyl)dibenzothiophen-5-ium-2-yl]ethanone
PubChem CID171589548
Molecular FormulaC20H14FOS+
Molecular Weight321.40 g/mol
Exact Mass321.07
IUPAC Name1-[5-(3-fluorophenyl)dibenzothiophen-5-ium-2-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)c1ccccc1[s+]2-c1cccc(F)c1
InChIInChI=1S/C20H14FOS/c1-13(22)14-9-10-20-18(11-14)17-7-2-3-8-19(17)23(20)16-6-4-5-15(21)12-16/h2-12H,1H3/q+1
InChIKeyZEMCWITXBDAEQR-UHFFFAOYSA-N
XLogP6.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.40
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-(3-fluorophenyl)dibenzothiophen-5-ium
CID 140660901
10-(3-fluorophenyl)thioxanthen-10-ium-9-one
CID 148765413
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
1,1,1-trifluoropropan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate
CID 171721859
1-[3-(3-fluorophenyl)-4-methoxyphenyl]ethanone
CID 82541241
1-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaen-6-yl)ethanone
CID 170226916
2-methoxyethyl 4-dibenzothiophen-5-ium-5-ylbenzoate
CID 164746435
N-(4-acetylphenyl)-2-(3-fluorophenyl)acetamide
CID 8023465
1-(9-sulfanylidenexanthen-2-yl)ethanone
CID 88754830
1-(3-fluorophenyl)-2-methylprop-2-en-1-one
CID 11159505
1-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]ethanone
CID 82299125
1-[3-[(3-fluorophenyl)sulfonylmethyl]-4-hydroxyphenyl]ethanone
CID 106584672

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-fluorophenyl)dibenzothiophen-5-ium-2-yl]ethanone?
The IUPAC name of 1-[5-(3-fluorophenyl)dibenzothiophen-5-ium-2-yl]ethanone (CID 171589548) is 1-[5-(3-fluorophenyl)dibenzothiophen-5-ium-2-yl]ethanone.
What is the SMILES notation for 1-[5-(3-fluorophenyl)dibenzothiophen-5-ium-2-yl]ethanone?
The canonical SMILES for 1-[5-(3-fluorophenyl)dibenzothiophen-5-ium-2-yl]ethanone is CC(=O)c1ccc2c(c1)c1ccccc1[s+]2-c1cccc(F)c1.
What is the InChIKey of 1-[5-(3-fluorophenyl)dibenzothiophen-5-ium-2-yl]ethanone?
The InChIKey is ZEMCWITXBDAEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FOS/c1-13(22)14-9-10-20-18(11-14)17-7-2-3-8-19(17)23(20)16-6-4-5-15(21)12-16/h2-12H,1H3/q+1.
What are the key properties of 1-[5-(3-fluorophenyl)dibenzothiophen-5-ium-2-yl]ethanone?
1-[5-(3-fluorophenyl)dibenzothiophen-5-ium-2-yl]ethanone has a molecular weight of 321.40 g/mol, XLogP of 6.07, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-fluorophenyl)dibenzothiophen-5-ium-2-yl]ethanone is sourced from PubChem (CID 171589548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).