2-(4-fluoro-1,1-dioxo-1-benzothiophen-3-yl)acetaldehyde

C10H7FO3S — CID 117194808

IUPAC2-(4-fluoro-1,1-dioxo-1-benzothiophen-3-yl)acetaldehyde
SMILESO=CCC1=CS(=O)(=O)c2cccc(F)c21
InChIInChI=1S/C10H7FO3S/c11-8-2-1-3-9-10(8)7(4-5-12)6-15(9,13)14/h1-3,5-6H,4H2
InChIKeyPJAPPOCURHNOLC-UHFFFAOYSA-N
MW226.23 g/mol
LogP1.54
Rot. Bonds2

About 2-(4-fluoro-1,1-dioxo-1-benzothiophen-3-yl)acetaldehyde

2-(4-fluoro-1,1-dioxo-1-benzothiophen-3-yl)acetaldehyde (PubChem CID 117194808) has the molecular formula C10H7FO3S and a molecular weight of 226.23 g/mol. Its IUPAC name is 2-(4-fluoro-1,1-dioxo-1-benzothiophen-3-yl)acetaldehyde.

Molecular Properties

Compound Name2-(4-fluoro-1,1-dioxo-1-benzothiophen-3-yl)acetaldehyde
PubChem CID117194808
Molecular FormulaC10H7FO3S
Molecular Weight226.23 g/mol
Exact Mass226.01
IUPAC Name2-(4-fluoro-1,1-dioxo-1-benzothiophen-3-yl)acetaldehyde
SMILESO=CCC1=CS(=O)(=O)c2cccc(F)c21
InChIInChI=1S/C10H7FO3S/c11-8-2-1-3-9-10(8)7(4-5-12)6-15(9,13)14/h1-3,5-6H,4H2
InChIKeyPJAPPOCURHNOLC-UHFFFAOYSA-N
XLogP1.54
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-3-[(2-fluorophenoxy)methyl]-1-benzothiophene 1,1-dioxide
CID 117170643
4-fluoro-3-(propan-2-yloxymethyl)-1-benzothiophene 1,1-dioxide
CID 117170717
4-fluoro-1,1-dioxo-1-benzothiophene-3-carboxylic acid
CID 117119449
2-(5-fluoro-1,1-dioxo-1-benzothiophen-3-yl)acetaldehyde
CID 117195527
N-[(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)methyl]ethanamine
CID 117184485
3-(4-fluoro-1,1-dioxo-1-benzothiophen-3-yl)butanoic acid
CID 117119465
[1,1-dioxo-4-(trifluoromethyl)-1-benzothiophen-3-yl]methanamine
CID 117119357
2-(4-chloro-1,1-dioxo-1-benzothiophen-3-yl)ethanamine
CID 117119437
2-(2,3-difluorophenyl)acetaldehyde
CID 22667341
2-methyl-1-(4-methyl-1,1-dioxo-1-benzothiophen-3-yl)propan-2-ol
CID 117119387
azane;2-(2,3-difluorophenyl)acetaldehyde
CID 87319362
1-[1,1-dioxo-4-(trifluoromethyl)-1-benzothiophen-3-yl]-N-methylmethanamine
CID 117194661

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-1,1-dioxo-1-benzothiophen-3-yl)acetaldehyde?
The IUPAC name of 2-(4-fluoro-1,1-dioxo-1-benzothiophen-3-yl)acetaldehyde (CID 117194808) is 2-(4-fluoro-1,1-dioxo-1-benzothiophen-3-yl)acetaldehyde.
What is the SMILES notation for 2-(4-fluoro-1,1-dioxo-1-benzothiophen-3-yl)acetaldehyde?
The canonical SMILES for 2-(4-fluoro-1,1-dioxo-1-benzothiophen-3-yl)acetaldehyde is O=CCC1=CS(=O)(=O)c2cccc(F)c21.
What is the InChIKey of 2-(4-fluoro-1,1-dioxo-1-benzothiophen-3-yl)acetaldehyde?
The InChIKey is PJAPPOCURHNOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7FO3S/c11-8-2-1-3-9-10(8)7(4-5-12)6-15(9,13)14/h1-3,5-6H,4H2.
What are the key properties of 2-(4-fluoro-1,1-dioxo-1-benzothiophen-3-yl)acetaldehyde?
2-(4-fluoro-1,1-dioxo-1-benzothiophen-3-yl)acetaldehyde has a molecular weight of 226.23 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-1,1-dioxo-1-benzothiophen-3-yl)acetaldehyde is sourced from PubChem (CID 117194808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).