1-(benzenesulfonyl)-9-methyldec-9-en-1,7-diyn-3-one

C17H16O3S — CID 10870311

IUPAC1-(benzenesulfonyl)-9-methyldec-9-en-1,7-diyn-3-one
SMILESC=C(C)C#CCCCC(=O)C#CS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H16O3S/c1-15(2)9-5-3-6-10-16(18)13-14-21(19,20)17-11-7-4-8-12-17/h4,7-8,11-12H,1,3,6,10H2,2H3
InChIKeyQQVILFRADMQQTE-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.74
Rot. Bonds4

About 1-(benzenesulfonyl)-9-methyldec-9-en-1,7-diyn-3-one

1-(benzenesulfonyl)-9-methyldec-9-en-1,7-diyn-3-one (PubChem CID 10870311) has the molecular formula C17H16O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-9-methyldec-9-en-1,7-diyn-3-one.

Molecular Properties

Compound Name1-(benzenesulfonyl)-9-methyldec-9-en-1,7-diyn-3-one
PubChem CID10870311
Molecular FormulaC17H16O3S
Molecular Weight300.38 g/mol
Exact Mass300.08
IUPAC Name1-(benzenesulfonyl)-9-methyldec-9-en-1,7-diyn-3-one
SMILESC=C(C)C#CCCCC(=O)C#CS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H16O3S/c1-15(2)9-5-3-6-10-16(18)13-14-21(19,20)17-11-7-4-8-12-17/h4,7-8,11-12H,1,3,6,10H2,2H3
InChIKeyQQVILFRADMQQTE-UHFFFAOYSA-N
XLogP2.74
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-9-methyldec-9-en-1,7-diyn-3-one?
The IUPAC name of 1-(benzenesulfonyl)-9-methyldec-9-en-1,7-diyn-3-one (CID 10870311) is 1-(benzenesulfonyl)-9-methyldec-9-en-1,7-diyn-3-one.
What is the SMILES notation for 1-(benzenesulfonyl)-9-methyldec-9-en-1,7-diyn-3-one?
The canonical SMILES for 1-(benzenesulfonyl)-9-methyldec-9-en-1,7-diyn-3-one is C=C(C)C#CCCCC(=O)C#CS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-9-methyldec-9-en-1,7-diyn-3-one?
The InChIKey is QQVILFRADMQQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3S/c1-15(2)9-5-3-6-10-16(18)13-14-21(19,20)17-11-7-4-8-12-17/h4,7-8,11-12H,1,3,6,10H2,2H3.
What are the key properties of 1-(benzenesulfonyl)-9-methyldec-9-en-1,7-diyn-3-one?
1-(benzenesulfonyl)-9-methyldec-9-en-1,7-diyn-3-one has a molecular weight of 300.38 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-9-methyldec-9-en-1,7-diyn-3-one is sourced from PubChem (CID 10870311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).