1-(benzenesulfonyl)hex-5-en-2-one

C12H14O3S — CID 12808972

IUPAC1-(benzenesulfonyl)hex-5-en-2-one
SMILESC=CCCC(=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H14O3S/c1-2-3-7-11(13)10-16(14,15)12-8-5-4-6-9-12/h2,4-6,8-9H,1,3,7,10H2
InChIKeyWEFDPVTVZDRFGC-UHFFFAOYSA-N
MW238.31 g/mol
LogP2.00
Rot. Bonds6

About 1-(benzenesulfonyl)hex-5-en-2-one

1-(benzenesulfonyl)hex-5-en-2-one (PubChem CID 12808972) has the molecular formula C12H14O3S and a molecular weight of 238.31 g/mol. Its IUPAC name is 1-(benzenesulfonyl)hex-5-en-2-one.

Molecular Properties

Compound Name1-(benzenesulfonyl)hex-5-en-2-one
PubChem CID12808972
Molecular FormulaC12H14O3S
Molecular Weight238.31 g/mol
Exact Mass238.07
IUPAC Name1-(benzenesulfonyl)hex-5-en-2-one
SMILESC=CCCC(=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H14O3S/c1-2-3-7-11(13)10-16(14,15)12-8-5-4-6-9-12/h2,4-6,8-9H,1,3,7,10H2
InChIKeyWEFDPVTVZDRFGC-UHFFFAOYSA-N
XLogP2.00
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 52.00
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 1-(benzenesulfonyl)hex-5-en-2-one?
The IUPAC name of 1-(benzenesulfonyl)hex-5-en-2-one (CID 12808972) is 1-(benzenesulfonyl)hex-5-en-2-one.
What is the SMILES notation for 1-(benzenesulfonyl)hex-5-en-2-one?
The canonical SMILES for 1-(benzenesulfonyl)hex-5-en-2-one is C=CCCC(=O)CS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)hex-5-en-2-one?
The InChIKey is WEFDPVTVZDRFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S/c1-2-3-7-11(13)10-16(14,15)12-8-5-4-6-9-12/h2,4-6,8-9H,1,3,7,10H2.
What are the key properties of 1-(benzenesulfonyl)hex-5-en-2-one?
1-(benzenesulfonyl)hex-5-en-2-one has a molecular weight of 238.31 g/mol, XLogP of 2.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)hex-5-en-2-one is sourced from PubChem (CID 12808972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).