(Z)-6-(benzenesulfonyl)-4-methylnon-4-en-8-ynal

C16H18O3S — CID 134848224

IUPAC(Z)-6-(benzenesulfonyl)-4-methylnon-4-en-8-ynal
SMILESC#CCC(/C=C(/C)CCC=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H18O3S/c1-3-8-16(13-14(2)9-7-12-17)20(18,19)15-10-5-4-6-11-15/h1,4-6,10-13,16H,7-9H2,2H3/b14-13-
InChIKeyIZTHTHPLBUQKSX-YPKPFQOOSA-N
MW290.38 g/mol
LogP2.78
Rot. Bonds7

About (Z)-6-(benzenesulfonyl)-4-methylnon-4-en-8-ynal

(Z)-6-(benzenesulfonyl)-4-methylnon-4-en-8-ynal (PubChem CID 134848224) has the molecular formula C16H18O3S and a molecular weight of 290.38 g/mol. Its IUPAC name is (Z)-6-(benzenesulfonyl)-4-methylnon-4-en-8-ynal.

Molecular Properties

Compound Name(Z)-6-(benzenesulfonyl)-4-methylnon-4-en-8-ynal
PubChem CID134848224
Molecular FormulaC16H18O3S
Molecular Weight290.38 g/mol
Exact Mass290.10
IUPAC Name(Z)-6-(benzenesulfonyl)-4-methylnon-4-en-8-ynal
SMILESC#CCC(/C=C(/C)CCC=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H18O3S/c1-3-8-16(13-14(2)9-7-12-17)20(18,19)15-10-5-4-6-11-15/h1,4-6,10-13,16H,7-9H2,2H3/b14-13-
InChIKeyIZTHTHPLBUQKSX-YPKPFQOOSA-N
XLogP2.78
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 52.78
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-6-(benzenesulfonyl)-4-methylnon-4-en-8-ynal?
The IUPAC name of (Z)-6-(benzenesulfonyl)-4-methylnon-4-en-8-ynal (CID 134848224) is (Z)-6-(benzenesulfonyl)-4-methylnon-4-en-8-ynal.
What is the SMILES notation for (Z)-6-(benzenesulfonyl)-4-methylnon-4-en-8-ynal?
The canonical SMILES for (Z)-6-(benzenesulfonyl)-4-methylnon-4-en-8-ynal is C#CCC(/C=C(/C)CCC=O)S(=O)(=O)c1ccccc1.
What is the InChIKey of (Z)-6-(benzenesulfonyl)-4-methylnon-4-en-8-ynal?
The InChIKey is IZTHTHPLBUQKSX-YPKPFQOOSA-N. The full InChI is InChI=1S/C16H18O3S/c1-3-8-16(13-14(2)9-7-12-17)20(18,19)15-10-5-4-6-11-15/h1,4-6,10-13,16H,7-9H2,2H3/b14-13-.
What are the key properties of (Z)-6-(benzenesulfonyl)-4-methylnon-4-en-8-ynal?
(Z)-6-(benzenesulfonyl)-4-methylnon-4-en-8-ynal has a molecular weight of 290.38 g/mol, XLogP of 2.78, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-(benzenesulfonyl)-4-methylnon-4-en-8-ynal is sourced from PubChem (CID 134848224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).