6-(benzenesulfonyl)-4-methylhex-4-enal

C13H16O3S — CID 71340095

IUPAC6-(benzenesulfonyl)-4-methylhex-4-enal
SMILESCC(=CCS(=O)(=O)c1ccccc1)CCC=O
InChIInChI=1S/C13H16O3S/c1-12(6-5-10-14)9-11-17(15,16)13-7-3-2-4-8-13/h2-4,7-10H,5-6,11H2,1H3
InChIKeyYFYJCWOOOUFWSU-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.39
Rot. Bonds6

About 6-(benzenesulfonyl)-4-methylhex-4-enal

6-(benzenesulfonyl)-4-methylhex-4-enal (PubChem CID 71340095) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is 6-(benzenesulfonyl)-4-methylhex-4-enal.

Molecular Properties

Compound Name6-(benzenesulfonyl)-4-methylhex-4-enal
PubChem CID71340095
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Name6-(benzenesulfonyl)-4-methylhex-4-enal
SMILESCC(=CCS(=O)(=O)c1ccccc1)CCC=O
InChIInChI=1S/C13H16O3S/c1-12(6-5-10-14)9-11-17(15,16)13-7-3-2-4-8-13/h2-4,7-10H,5-6,11H2,1H3
InChIKeyYFYJCWOOOUFWSU-UHFFFAOYSA-N
XLogP2.39
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(benzenesulfonyl)-4-methylhex-4-enal?
The IUPAC name of 6-(benzenesulfonyl)-4-methylhex-4-enal (CID 71340095) is 6-(benzenesulfonyl)-4-methylhex-4-enal.
What is the SMILES notation for 6-(benzenesulfonyl)-4-methylhex-4-enal?
The canonical SMILES for 6-(benzenesulfonyl)-4-methylhex-4-enal is CC(=CCS(=O)(=O)c1ccccc1)CCC=O.
What is the InChIKey of 6-(benzenesulfonyl)-4-methylhex-4-enal?
The InChIKey is YFYJCWOOOUFWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-12(6-5-10-14)9-11-17(15,16)13-7-3-2-4-8-13/h2-4,7-10H,5-6,11H2,1H3.
What are the key properties of 6-(benzenesulfonyl)-4-methylhex-4-enal?
6-(benzenesulfonyl)-4-methylhex-4-enal has a molecular weight of 252.33 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfonyl)-4-methylhex-4-enal is sourced from PubChem (CID 71340095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).