2-(2-fluorophenyl)propan-2-yl 4-(1-benzothiophen-1-ium-1-yl)benzoate

C24H20FO2S+ — CID 169017446

IUPAC2-(2-fluorophenyl)propan-2-yl 4-(1-benzothiophen-1-ium-1-yl)benzoate
SMILESCC(C)(OC(=O)c1ccc(-[s+]2ccc3ccccc32)cc1)c1ccccc1F
InChIInChI=1S/C24H20FO2S/c1-24(2,20-8-4-5-9-21(20)25)27-23(26)18-11-13-19(14-12-18)28-16-15-17-7-3-6-10-22(17)28/h3-16H,1-2H3/q+1
InChIKeyVEGKGQGYSVINDK-UHFFFAOYSA-N
MW391.49 g/mol
LogP6.81
Rot. Bonds4

About 2-(2-fluorophenyl)propan-2-yl 4-(1-benzothiophen-1-ium-1-yl)benzoate

2-(2-fluorophenyl)propan-2-yl 4-(1-benzothiophen-1-ium-1-yl)benzoate (PubChem CID 169017446) has the molecular formula C24H20FO2S+ and a molecular weight of 391.49 g/mol. Its IUPAC name is 2-(2-fluorophenyl)propan-2-yl 4-(1-benzothiophen-1-ium-1-yl)benzoate.

Molecular Properties

Compound Name2-(2-fluorophenyl)propan-2-yl 4-(1-benzothiophen-1-ium-1-yl)benzoate
PubChem CID169017446
Molecular FormulaC24H20FO2S+
Molecular Weight391.49 g/mol
Exact Mass391.12
IUPAC Name2-(2-fluorophenyl)propan-2-yl 4-(1-benzothiophen-1-ium-1-yl)benzoate
SMILESCC(C)(OC(=O)c1ccc(-[s+]2ccc3ccccc32)cc1)c1ccccc1F
InChIInChI=1S/C24H20FO2S/c1-24(2,20-8-4-5-9-21(20)25)27-23(26)18-11-13-19(14-12-18)28-16-15-17-7-3-6-10-22(17)28/h3-16H,1-2H3/q+1
InChIKeyVEGKGQGYSVINDK-UHFFFAOYSA-N
XLogP6.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.49
LogP ≤ 56.81
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

2-(2,5-difluorophenyl)propan-2-yl 3-(1-benzothiophen-1-ium-1-yl)benzoate
CID 169017699
2-(3,5-difluorophenyl)propan-2-yl 3-(1-benzothiophen-1-ium-1-yl)benzoate
CID 169017513
2-(3-methylcyclopent-2-en-1-yl)but-3-yn-2-yl 4-(1-benzothiophen-1-ium-1-yl)benzoate
CID 169050568
1-(4-tert-butylphenyl)-1-benzothiophen-1-ium
CID 59427031
2-(3,5-difluorophenyl)but-3-yn-2-yl 3-(1-benzothiophen-1-ium-1-yl)benzoate
CID 169051382
(4-cyclohexyl-2-methylbut-3-yn-2-yl) 3-(1-benzothiophen-1-ium-1-yl)benzoate
CID 169050844
2-(2-fluorophenyl)but-3-yn-2-yl 3-(3-methyl-1-benzothiophen-1-ium-1-yl)benzoate
CID 169050679
2-(furan-2-yl)propan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate
CID 169017852
2-(3-hydroxyphenyl)propan-2-yl 4-dibenzothiophen-5-ium-5-ylbenzoate
CID 169017118
2-naphthalen-1-ylpropan-2-yl 2-[4-(3-methyl-1-benzothiophen-1-ium-1-yl)phenoxy]acetate
CID 169017826
2-(2-fluorophenyl)-N,2-dimethylpropanamide
CID 168736996
(2S)-2-(2-fluorophenyl)-2-hydroxypropanoic acid
CID 55255014

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)propan-2-yl 4-(1-benzothiophen-1-ium-1-yl)benzoate?
The IUPAC name of 2-(2-fluorophenyl)propan-2-yl 4-(1-benzothiophen-1-ium-1-yl)benzoate (CID 169017446) is 2-(2-fluorophenyl)propan-2-yl 4-(1-benzothiophen-1-ium-1-yl)benzoate.
What is the SMILES notation for 2-(2-fluorophenyl)propan-2-yl 4-(1-benzothiophen-1-ium-1-yl)benzoate?
The canonical SMILES for 2-(2-fluorophenyl)propan-2-yl 4-(1-benzothiophen-1-ium-1-yl)benzoate is CC(C)(OC(=O)c1ccc(-[s+]2ccc3ccccc32)cc1)c1ccccc1F.
What is the InChIKey of 2-(2-fluorophenyl)propan-2-yl 4-(1-benzothiophen-1-ium-1-yl)benzoate?
The InChIKey is VEGKGQGYSVINDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FO2S/c1-24(2,20-8-4-5-9-21(20)25)27-23(26)18-11-13-19(14-12-18)28-16-15-17-7-3-6-10-22(17)28/h3-16H,1-2H3/q+1.
What are the key properties of 2-(2-fluorophenyl)propan-2-yl 4-(1-benzothiophen-1-ium-1-yl)benzoate?
2-(2-fluorophenyl)propan-2-yl 4-(1-benzothiophen-1-ium-1-yl)benzoate has a molecular weight of 391.49 g/mol, XLogP of 6.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)propan-2-yl 4-(1-benzothiophen-1-ium-1-yl)benzoate is sourced from PubChem (CID 169017446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).