2-buta-2,3-dienylsulfonylbenzaldehyde

C11H10O3S — CID 71812915

IUPAC2-buta-2,3-dienylsulfonylbenzaldehyde
SMILESC=C=CCS(=O)(=O)c1ccccc1C=O
InChIInChI=1S/C11H10O3S/c1-2-3-8-15(13,14)11-7-5-4-6-10(11)9-12/h3-7,9H,1,8H2
InChIKeyNXPDXRVHYZCFKY-UHFFFAOYSA-N
MW222.27 g/mol
LogP1.61
Rot. Bonds4

About 2-buta-2,3-dienylsulfonylbenzaldehyde

2-buta-2,3-dienylsulfonylbenzaldehyde (PubChem CID 71812915) has the molecular formula C11H10O3S and a molecular weight of 222.27 g/mol. Its IUPAC name is 2-buta-2,3-dienylsulfonylbenzaldehyde.

Molecular Properties

Compound Name2-buta-2,3-dienylsulfonylbenzaldehyde
PubChem CID71812915
Molecular FormulaC11H10O3S
Molecular Weight222.27 g/mol
Exact Mass222.04
IUPAC Name2-buta-2,3-dienylsulfonylbenzaldehyde
SMILESC=C=CCS(=O)(=O)c1ccccc1C=O
InChIInChI=1S/C11H10O3S/c1-2-3-8-15(13,14)11-7-5-4-6-10(11)9-12/h3-7,9H,1,8H2
InChIKeyNXPDXRVHYZCFKY-UHFFFAOYSA-N
XLogP1.61
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 51.61
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-buta-2,3-dienylsulfonylbenzaldehyde?
The IUPAC name of 2-buta-2,3-dienylsulfonylbenzaldehyde (CID 71812915) is 2-buta-2,3-dienylsulfonylbenzaldehyde.
What is the SMILES notation for 2-buta-2,3-dienylsulfonylbenzaldehyde?
The canonical SMILES for 2-buta-2,3-dienylsulfonylbenzaldehyde is C=C=CCS(=O)(=O)c1ccccc1C=O.
What is the InChIKey of 2-buta-2,3-dienylsulfonylbenzaldehyde?
The InChIKey is NXPDXRVHYZCFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O3S/c1-2-3-8-15(13,14)11-7-5-4-6-10(11)9-12/h3-7,9H,1,8H2.
What are the key properties of 2-buta-2,3-dienylsulfonylbenzaldehyde?
2-buta-2,3-dienylsulfonylbenzaldehyde has a molecular weight of 222.27 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-buta-2,3-dienylsulfonylbenzaldehyde is sourced from PubChem (CID 71812915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).