2-(7-fluoro-1,1-dioxo-1-benzothiophen-2-yl)acetaldehyde

C10H7FO3S — CID 117196736

IUPAC2-(7-fluoro-1,1-dioxo-1-benzothiophen-2-yl)acetaldehyde
SMILESO=CCC1=Cc2cccc(F)c2S1(=O)=O
InChIInChI=1S/C10H7FO3S/c11-9-3-1-2-7-6-8(4-5-12)15(13,14)10(7)9/h1-3,5-6H,4H2
InChIKeyNTZTZCXTVGSXOA-UHFFFAOYSA-N
MW226.23 g/mol
LogP1.54
Rot. Bonds2

About 2-(7-fluoro-1,1-dioxo-1-benzothiophen-2-yl)acetaldehyde

2-(7-fluoro-1,1-dioxo-1-benzothiophen-2-yl)acetaldehyde (PubChem CID 117196736) has the molecular formula C10H7FO3S and a molecular weight of 226.23 g/mol. Its IUPAC name is 2-(7-fluoro-1,1-dioxo-1-benzothiophen-2-yl)acetaldehyde.

Molecular Properties

Compound Name2-(7-fluoro-1,1-dioxo-1-benzothiophen-2-yl)acetaldehyde
PubChem CID117196736
Molecular FormulaC10H7FO3S
Molecular Weight226.23 g/mol
Exact Mass226.01
IUPAC Name2-(7-fluoro-1,1-dioxo-1-benzothiophen-2-yl)acetaldehyde
SMILESO=CCC1=Cc2cccc(F)c2S1(=O)=O
InChIInChI=1S/C10H7FO3S/c11-9-3-1-2-7-6-8(4-5-12)15(13,14)10(7)9/h1-3,5-6H,4H2
InChIKeyNTZTZCXTVGSXOA-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'}

Analyze 2-(7-fluoro-1,1-dioxo-1-benzothiophen-2-yl)acetaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7-fluoro-1,1-dioxo-1-benzothiophen-2-yl)methanol
CID 117183111
3-(7-fluoro-1,1-dioxo-1-benzothiophen-2-yl)propanoic acid
CID 117196795
3-(7-fluoro-1,1-dioxo-1-benzothiophen-2-yl)-2,2-dimethylpropanoic acid
CID 117196797
7-fluoro-2-[(4-methylphenoxy)methyl]-1-benzothiophene 1,1-dioxide
CID 117183055
1-(7-fluoro-1,1-dioxo-1-benzothiophen-2-yl)ethanone
CID 117196743
2-(7-bromo-1,1-dioxo-1-benzothiophen-2-yl)ethanamine
CID 117196774
2-(2,3-difluorophenyl)acetaldehyde
CID 22667341
azane;2-(2,3-difluorophenyl)acetaldehyde
CID 87319362
2-(4-fluoro-1,1-dioxo-1-benzothiophen-3-yl)acetaldehyde
CID 117194808
3-(7-methoxy-1,1-dioxo-1-benzothiophen-2-yl)propan-1-amine
CID 117197061
2-[(3-fluorophenoxy)methyl]-7-methyl-1-benzothiophene 1,1-dioxide
CID 117186407
2-[(4-hydroxyphenoxy)methyl]-1,1-dioxo-1-benzothiophen-7-ol
CID 117183061

Frequently Asked Questions

What is the IUPAC name of 2-(7-fluoro-1,1-dioxo-1-benzothiophen-2-yl)acetaldehyde?
The IUPAC name of 2-(7-fluoro-1,1-dioxo-1-benzothiophen-2-yl)acetaldehyde (CID 117196736) is 2-(7-fluoro-1,1-dioxo-1-benzothiophen-2-yl)acetaldehyde.
What is the SMILES notation for 2-(7-fluoro-1,1-dioxo-1-benzothiophen-2-yl)acetaldehyde?
The canonical SMILES for 2-(7-fluoro-1,1-dioxo-1-benzothiophen-2-yl)acetaldehyde is O=CCC1=Cc2cccc(F)c2S1(=O)=O.
What is the InChIKey of 2-(7-fluoro-1,1-dioxo-1-benzothiophen-2-yl)acetaldehyde?
The InChIKey is NTZTZCXTVGSXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7FO3S/c11-9-3-1-2-7-6-8(4-5-12)15(13,14)10(7)9/h1-3,5-6H,4H2.
What are the key properties of 2-(7-fluoro-1,1-dioxo-1-benzothiophen-2-yl)acetaldehyde?
2-(7-fluoro-1,1-dioxo-1-benzothiophen-2-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-(7-fluoro-1,1-dioxo-1-benzothiophen-2-yl)acetaldehyde is sourced from PubChem (CID 117196736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).