3-(1,3-dioxolan-2-yl)-7-fluoro-1-benzothiophene-2-carbaldehyde

C12H9FO3S — CID 90062250

IUPAC3-(1,3-dioxolan-2-yl)-7-fluoro-1-benzothiophene-2-carbaldehyde
SMILESO=Cc1sc2c(F)cccc2c1C1OCCO1
InChIInChI=1S/C12H9FO3S/c13-8-3-1-2-7-10(12-15-4-5-16-12)9(6-14)17-11(7)8/h1-3,6,12H,4-5H2
InChIKeyBFZKDACEUDWLGG-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.90
Rot. Bonds2

About 3-(1,3-dioxolan-2-yl)-7-fluoro-1-benzothiophene-2-carbaldehyde

3-(1,3-dioxolan-2-yl)-7-fluoro-1-benzothiophene-2-carbaldehyde (PubChem CID 90062250) has the molecular formula C12H9FO3S and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-(1,3-dioxolan-2-yl)-7-fluoro-1-benzothiophene-2-carbaldehyde.

Molecular Properties

Compound Name3-(1,3-dioxolan-2-yl)-7-fluoro-1-benzothiophene-2-carbaldehyde
PubChem CID90062250
Molecular FormulaC12H9FO3S
Molecular Weight252.27 g/mol
Exact Mass252.03
IUPAC Name3-(1,3-dioxolan-2-yl)-7-fluoro-1-benzothiophene-2-carbaldehyde
SMILESO=Cc1sc2c(F)cccc2c1C1OCCO1
InChIInChI=1S/C12H9FO3S/c13-8-3-1-2-7-10(12-15-4-5-16-12)9(6-14)17-11(7)8/h1-3,6,12H,4-5H2
InChIKeyBFZKDACEUDWLGG-UHFFFAOYSA-N
XLogP2.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxolan-2-yl)-7-fluoro-1-benzothiophene-2-carbaldehyde?
The IUPAC name of 3-(1,3-dioxolan-2-yl)-7-fluoro-1-benzothiophene-2-carbaldehyde (CID 90062250) is 3-(1,3-dioxolan-2-yl)-7-fluoro-1-benzothiophene-2-carbaldehyde.
What is the SMILES notation for 3-(1,3-dioxolan-2-yl)-7-fluoro-1-benzothiophene-2-carbaldehyde?
The canonical SMILES for 3-(1,3-dioxolan-2-yl)-7-fluoro-1-benzothiophene-2-carbaldehyde is O=Cc1sc2c(F)cccc2c1C1OCCO1.
What is the InChIKey of 3-(1,3-dioxolan-2-yl)-7-fluoro-1-benzothiophene-2-carbaldehyde?
The InChIKey is BFZKDACEUDWLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FO3S/c13-8-3-1-2-7-10(12-15-4-5-16-12)9(6-14)17-11(7)8/h1-3,6,12H,4-5H2.
What are the key properties of 3-(1,3-dioxolan-2-yl)-7-fluoro-1-benzothiophene-2-carbaldehyde?
3-(1,3-dioxolan-2-yl)-7-fluoro-1-benzothiophene-2-carbaldehyde has a molecular weight of 252.27 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxolan-2-yl)-7-fluoro-1-benzothiophene-2-carbaldehyde is sourced from PubChem (CID 90062250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).