4-(5-ethylsulfonylthiophen-2-yl)benzaldehyde

C13H12O3S2 — CID 89084894

IUPAC4-(5-ethylsulfonylthiophen-2-yl)benzaldehyde
SMILESCCS(=O)(=O)c1ccc(-c2ccc(C=O)cc2)s1
InChIInChI=1S/C13H12O3S2/c1-2-18(15,16)13-8-7-12(17-13)11-5-3-10(9-14)4-6-11/h3-9H,2H2,1H3
InChIKeyGKQNHXKOVLHRAT-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.02
Rot. Bonds4

About 4-(5-ethylsulfonylthiophen-2-yl)benzaldehyde

4-(5-ethylsulfonylthiophen-2-yl)benzaldehyde (PubChem CID 89084894) has the molecular formula C13H12O3S2 and a molecular weight of 280.37 g/mol. Its IUPAC name is 4-(5-ethylsulfonylthiophen-2-yl)benzaldehyde.

Molecular Properties

Compound Name4-(5-ethylsulfonylthiophen-2-yl)benzaldehyde
PubChem CID89084894
Molecular FormulaC13H12O3S2
Molecular Weight280.37 g/mol
Exact Mass280.02
IUPAC Name4-(5-ethylsulfonylthiophen-2-yl)benzaldehyde
SMILESCCS(=O)(=O)c1ccc(-c2ccc(C=O)cc2)s1
InChIInChI=1S/C13H12O3S2/c1-2-18(15,16)13-8-7-12(17-13)11-5-3-10(9-14)4-6-11/h3-9H,2H2,1H3
InChIKeyGKQNHXKOVLHRAT-UHFFFAOYSA-N
XLogP3.02
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.02
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 4-(5-ethylsulfonylthiophen-2-yl)benzaldehyde?
The IUPAC name of 4-(5-ethylsulfonylthiophen-2-yl)benzaldehyde (CID 89084894) is 4-(5-ethylsulfonylthiophen-2-yl)benzaldehyde.
What is the SMILES notation for 4-(5-ethylsulfonylthiophen-2-yl)benzaldehyde?
The canonical SMILES for 4-(5-ethylsulfonylthiophen-2-yl)benzaldehyde is CCS(=O)(=O)c1ccc(-c2ccc(C=O)cc2)s1.
What is the InChIKey of 4-(5-ethylsulfonylthiophen-2-yl)benzaldehyde?
The InChIKey is GKQNHXKOVLHRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3S2/c1-2-18(15,16)13-8-7-12(17-13)11-5-3-10(9-14)4-6-11/h3-9H,2H2,1H3.
What are the key properties of 4-(5-ethylsulfonylthiophen-2-yl)benzaldehyde?
4-(5-ethylsulfonylthiophen-2-yl)benzaldehyde has a molecular weight of 280.37 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-ethylsulfonylthiophen-2-yl)benzaldehyde is sourced from PubChem (CID 89084894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).