(E)-1-(benzenesulfonyl)hept-3-en-2-one

C13H16O3S — CID 13413825

IUPAC(E)-1-(benzenesulfonyl)hept-3-en-2-one
SMILESCCC/C=C/C(=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H16O3S/c1-2-3-5-8-12(14)11-17(15,16)13-9-6-4-7-10-13/h4-10H,2-3,11H2,1H3/b8-5+
InChIKeyLFGBLTHFDJRQSE-VMPITWQZSA-N
MW252.34 g/mol
LogP2.39
Rot. Bonds6

About (E)-1-(benzenesulfonyl)hept-3-en-2-one

(E)-1-(benzenesulfonyl)hept-3-en-2-one (PubChem CID 13413825) has the molecular formula C13H16O3S and a molecular weight of 252.34 g/mol. Its IUPAC name is (E)-1-(benzenesulfonyl)hept-3-en-2-one.

Molecular Properties

Compound Name(E)-1-(benzenesulfonyl)hept-3-en-2-one
PubChem CID13413825
Molecular FormulaC13H16O3S
Molecular Weight252.34 g/mol
Exact Mass252.08
IUPAC Name(E)-1-(benzenesulfonyl)hept-3-en-2-one
SMILESCCC/C=C/C(=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C13H16O3S/c1-2-3-5-8-12(14)11-17(15,16)13-9-6-4-7-10-13/h4-10H,2-3,11H2,1H3/b8-5+
InChIKeyLFGBLTHFDJRQSE-VMPITWQZSA-N
XLogP2.39
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.39
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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Related Compounds

(E)-1-(benzenesulfonyl)-6-cyclopropylhex-3-en-2-one
CID 13413828
(E)-1-(benzenesulfonyl)undec-4-en-3-one
CID 102247032
1-(benzenesulfonyl)but-3-en-2-one
CID 15267268
(E)-1-phenyloct-4-en-3-one
CID 12588926
1-(benzenesulfonyl)-4-(4-tert-butylphenyl)but-3-en-2-one
CID 141101643
1-(benzenesulfonyl)-4-(4-propan-2-ylphenyl)but-3-en-2-one
CID 141101641
2-(benzenesulfonyl)-N-propylacetamide
CID 4683894
2-(benzenesulfonylmethyl)prop-2-enoic acid
CID 14296318
2-(benzenesulfonyl)acetic acid;N,N-diethylethanamine
CID 71345032
1-(benzenesulfonyl)pentadecan-2-one
CID 10915541
3-(benzenesulfonyl)-2-oxopropanoic acid
CID 91929914
2-(benzenesulfonyl)-N-hydroxyacetamide
CID 91245592

Frequently Asked Questions

What is the IUPAC name of (E)-1-(benzenesulfonyl)hept-3-en-2-one?
The IUPAC name of (E)-1-(benzenesulfonyl)hept-3-en-2-one (CID 13413825) is (E)-1-(benzenesulfonyl)hept-3-en-2-one.
What is the SMILES notation for (E)-1-(benzenesulfonyl)hept-3-en-2-one?
The canonical SMILES for (E)-1-(benzenesulfonyl)hept-3-en-2-one is CCC/C=C/C(=O)CS(=O)(=O)c1ccccc1.
What is the InChIKey of (E)-1-(benzenesulfonyl)hept-3-en-2-one?
The InChIKey is LFGBLTHFDJRQSE-VMPITWQZSA-N. The full InChI is InChI=1S/C13H16O3S/c1-2-3-5-8-12(14)11-17(15,16)13-9-6-4-7-10-13/h4-10H,2-3,11H2,1H3/b8-5+.
What are the key properties of (E)-1-(benzenesulfonyl)hept-3-en-2-one?
(E)-1-(benzenesulfonyl)hept-3-en-2-one has a molecular weight of 252.34 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(benzenesulfonyl)hept-3-en-2-one is sourced from PubChem (CID 13413825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).