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

C13H16O3S — CID 10890398

IUPAC(E)-6-(benzenesulfonyl)-4-methylhex-4-enal
SMILESC/C(=C\CS(=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/b12-9+
InChIKeyYFYJCWOOOUFWSU-FMIVXFBMSA-N
MW252.33 g/mol
LogP2.39
Rot. Bonds6

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

(E)-6-(benzenesulfonyl)-4-methylhex-4-enal (PubChem CID 10890398) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is (E)-6-(benzenesulfonyl)-4-methylhex-4-enal.

Molecular Properties

Compound Name(E)-6-(benzenesulfonyl)-4-methylhex-4-enal
PubChem CID10890398
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Name(E)-6-(benzenesulfonyl)-4-methylhex-4-enal
SMILESC/C(=C\CS(=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/b12-9+
InChIKeyYFYJCWOOOUFWSU-FMIVXFBMSA-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 (E)-6-(benzenesulfonyl)-4-methylhex-4-enal?
The IUPAC name of (E)-6-(benzenesulfonyl)-4-methylhex-4-enal (CID 10890398) is (E)-6-(benzenesulfonyl)-4-methylhex-4-enal.
What is the SMILES notation for (E)-6-(benzenesulfonyl)-4-methylhex-4-enal?
The canonical SMILES for (E)-6-(benzenesulfonyl)-4-methylhex-4-enal is C/C(=C\CS(=O)(=O)c1ccccc1)CCC=O.
What is the InChIKey of (E)-6-(benzenesulfonyl)-4-methylhex-4-enal?
The InChIKey is YFYJCWOOOUFWSU-FMIVXFBMSA-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/b12-9+.
What are the key properties of (E)-6-(benzenesulfonyl)-4-methylhex-4-enal?
(E)-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 (E)-6-(benzenesulfonyl)-4-methylhex-4-enal is sourced from PubChem (CID 10890398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).