5-(benzenesulfonyl)-6-methylhept-6-en-2-one

C14H18O3S — CID 12599387

IUPAC5-(benzenesulfonyl)-6-methylhept-6-en-2-one
SMILESC=C(C)C(CCC(C)=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H18O3S/c1-11(2)14(10-9-12(3)15)18(16,17)13-7-5-4-6-8-13/h4-8,14H,1,9-10H2,2-3H3
InChIKeyRTMJIRZECIOBNR-UHFFFAOYSA-N
MW266.36 g/mol
LogP2.77
Rot. Bonds6

About 5-(benzenesulfonyl)-6-methylhept-6-en-2-one

5-(benzenesulfonyl)-6-methylhept-6-en-2-one (PubChem CID 12599387) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-6-methylhept-6-en-2-one.

Molecular Properties

Compound Name5-(benzenesulfonyl)-6-methylhept-6-en-2-one
PubChem CID12599387
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Name5-(benzenesulfonyl)-6-methylhept-6-en-2-one
SMILESC=C(C)C(CCC(C)=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H18O3S/c1-11(2)14(10-9-12(3)15)18(16,17)13-7-5-4-6-8-13/h4-8,14H,1,9-10H2,2-3H3
InChIKeyRTMJIRZECIOBNR-UHFFFAOYSA-N
XLogP2.77
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-6-methylhept-6-en-2-one?
The IUPAC name of 5-(benzenesulfonyl)-6-methylhept-6-en-2-one (CID 12599387) is 5-(benzenesulfonyl)-6-methylhept-6-en-2-one.
What is the SMILES notation for 5-(benzenesulfonyl)-6-methylhept-6-en-2-one?
The canonical SMILES for 5-(benzenesulfonyl)-6-methylhept-6-en-2-one is C=C(C)C(CCC(C)=O)S(=O)(=O)c1ccccc1.
What is the InChIKey of 5-(benzenesulfonyl)-6-methylhept-6-en-2-one?
The InChIKey is RTMJIRZECIOBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3S/c1-11(2)14(10-9-12(3)15)18(16,17)13-7-5-4-6-8-13/h4-8,14H,1,9-10H2,2-3H3.
What are the key properties of 5-(benzenesulfonyl)-6-methylhept-6-en-2-one?
5-(benzenesulfonyl)-6-methylhept-6-en-2-one has a molecular weight of 266.36 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-6-methylhept-6-en-2-one is sourced from PubChem (CID 12599387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).