2-(benzenesulfonyl)-5-methylhex-1-en-3-one

C13H16O3S — CID 14112787

IUPAC2-(benzenesulfonyl)-5-methylhex-1-en-3-one
SMILESC=C(C(=O)CC(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H16O3S/c1-10(2)9-13(14)11(3)17(15,16)12-7-5-4-6-8-12/h4-8,10H,3,9H2,1-2H3
InChIKeyBJFVRJMYLRWMOK-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.59
Rot. Bonds5

About 2-(benzenesulfonyl)-5-methylhex-1-en-3-one

2-(benzenesulfonyl)-5-methylhex-1-en-3-one (PubChem CID 14112787) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-5-methylhex-1-en-3-one.

Molecular Properties

Compound Name2-(benzenesulfonyl)-5-methylhex-1-en-3-one
PubChem CID14112787
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Name2-(benzenesulfonyl)-5-methylhex-1-en-3-one
SMILESC=C(C(=O)CC(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H16O3S/c1-10(2)9-13(14)11(3)17(15,16)12-7-5-4-6-8-12/h4-8,10H,3,9H2,1-2H3
InChIKeyBJFVRJMYLRWMOK-UHFFFAOYSA-N
XLogP2.59
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-5-methylhex-1-en-3-one?
The IUPAC name of 2-(benzenesulfonyl)-5-methylhex-1-en-3-one (CID 14112787) is 2-(benzenesulfonyl)-5-methylhex-1-en-3-one.
What is the SMILES notation for 2-(benzenesulfonyl)-5-methylhex-1-en-3-one?
The canonical SMILES for 2-(benzenesulfonyl)-5-methylhex-1-en-3-one is C=C(C(=O)CC(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-5-methylhex-1-en-3-one?
The InChIKey is BJFVRJMYLRWMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-10(2)9-13(14)11(3)17(15,16)12-7-5-4-6-8-12/h4-8,10H,3,9H2,1-2H3.
What are the key properties of 2-(benzenesulfonyl)-5-methylhex-1-en-3-one?
2-(benzenesulfonyl)-5-methylhex-1-en-3-one has a molecular weight of 252.33 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-5-methylhex-1-en-3-one is sourced from PubChem (CID 14112787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).