2-(5-fluoro-1,1-dioxo-1-benzothiophen-3-yl)acetaldehyde

C10H7FO3S — CID 117195527

IUPAC2-(5-fluoro-1,1-dioxo-1-benzothiophen-3-yl)acetaldehyde
SMILESO=CCC1=CS(=O)(=O)c2ccc(F)cc21
InChIInChI=1S/C10H7FO3S/c11-8-1-2-10-9(5-8)7(3-4-12)6-15(10,13)14/h1-2,4-6H,3H2
InChIKeyQYFXDPGQGIMQQY-UHFFFAOYSA-N
MW226.23 g/mol
LogP1.54
Rot. Bonds2

About 2-(5-fluoro-1,1-dioxo-1-benzothiophen-3-yl)acetaldehyde

2-(5-fluoro-1,1-dioxo-1-benzothiophen-3-yl)acetaldehyde (PubChem CID 117195527) has the molecular formula C10H7FO3S and a molecular weight of 226.23 g/mol. Its IUPAC name is 2-(5-fluoro-1,1-dioxo-1-benzothiophen-3-yl)acetaldehyde.

Molecular Properties

Compound Name2-(5-fluoro-1,1-dioxo-1-benzothiophen-3-yl)acetaldehyde
PubChem CID117195527
Molecular FormulaC10H7FO3S
Molecular Weight226.23 g/mol
Exact Mass226.01
IUPAC Name2-(5-fluoro-1,1-dioxo-1-benzothiophen-3-yl)acetaldehyde
SMILESO=CCC1=CS(=O)(=O)c2ccc(F)cc21
InChIInChI=1S/C10H7FO3S/c11-8-1-2-10-9(5-8)7(3-4-12)6-15(10,13)14/h1-2,4-6H,3H2
InChIKeyQYFXDPGQGIMQQY-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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Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-1,1-dioxo-1-benzothiophen-3-yl)acetaldehyde?
The IUPAC name of 2-(5-fluoro-1,1-dioxo-1-benzothiophen-3-yl)acetaldehyde (CID 117195527) is 2-(5-fluoro-1,1-dioxo-1-benzothiophen-3-yl)acetaldehyde.
What is the SMILES notation for 2-(5-fluoro-1,1-dioxo-1-benzothiophen-3-yl)acetaldehyde?
The canonical SMILES for 2-(5-fluoro-1,1-dioxo-1-benzothiophen-3-yl)acetaldehyde is O=CCC1=CS(=O)(=O)c2ccc(F)cc21.
What is the InChIKey of 2-(5-fluoro-1,1-dioxo-1-benzothiophen-3-yl)acetaldehyde?
The InChIKey is QYFXDPGQGIMQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7FO3S/c11-8-1-2-10-9(5-8)7(3-4-12)6-15(10,13)14/h1-2,4-6H,3H2.
What are the key properties of 2-(5-fluoro-1,1-dioxo-1-benzothiophen-3-yl)acetaldehyde?
2-(5-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-(5-fluoro-1,1-dioxo-1-benzothiophen-3-yl)acetaldehyde is sourced from PubChem (CID 117195527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).