5-methylsulfonyl-2-thiophen-3-ylbenzaldehyde

C12H10O3S2 — CID 143013427

IUPAC5-methylsulfonyl-2-thiophen-3-ylbenzaldehyde
SMILESCS(=O)(=O)c1ccc(-c2ccsc2)c(C=O)c1
InChIInChI=1S/C12H10O3S2/c1-17(14,15)11-2-3-12(10(6-11)7-13)9-4-5-16-8-9/h2-8H,1H3
InChIKeyYNPUKCUKYBAXFL-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.63
Rot. Bonds3

About 5-methylsulfonyl-2-thiophen-3-ylbenzaldehyde

5-methylsulfonyl-2-thiophen-3-ylbenzaldehyde (PubChem CID 143013427) has the molecular formula C12H10O3S2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 5-methylsulfonyl-2-thiophen-3-ylbenzaldehyde.

Molecular Properties

Compound Name5-methylsulfonyl-2-thiophen-3-ylbenzaldehyde
PubChem CID143013427
Molecular FormulaC12H10O3S2
Molecular Weight266.34 g/mol
Exact Mass266.01
IUPAC Name5-methylsulfonyl-2-thiophen-3-ylbenzaldehyde
SMILESCS(=O)(=O)c1ccc(-c2ccsc2)c(C=O)c1
InChIInChI=1S/C12H10O3S2/c1-17(14,15)11-2-3-12(10(6-11)7-13)9-4-5-16-8-9/h2-8H,1H3
InChIKeyYNPUKCUKYBAXFL-UHFFFAOYSA-N
XLogP2.63
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.63
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 5-methylsulfonyl-2-thiophen-3-ylbenzaldehyde?
The IUPAC name of 5-methylsulfonyl-2-thiophen-3-ylbenzaldehyde (CID 143013427) is 5-methylsulfonyl-2-thiophen-3-ylbenzaldehyde.
What is the SMILES notation for 5-methylsulfonyl-2-thiophen-3-ylbenzaldehyde?
The canonical SMILES for 5-methylsulfonyl-2-thiophen-3-ylbenzaldehyde is CS(=O)(=O)c1ccc(-c2ccsc2)c(C=O)c1.
What is the InChIKey of 5-methylsulfonyl-2-thiophen-3-ylbenzaldehyde?
The InChIKey is YNPUKCUKYBAXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O3S2/c1-17(14,15)11-2-3-12(10(6-11)7-13)9-4-5-16-8-9/h2-8H,1H3.
What are the key properties of 5-methylsulfonyl-2-thiophen-3-ylbenzaldehyde?
5-methylsulfonyl-2-thiophen-3-ylbenzaldehyde has a molecular weight of 266.34 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-2-thiophen-3-ylbenzaldehyde is sourced from PubChem (CID 143013427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).