(E)-1-(benzenesulfonyl)undec-4-en-3-one

C17H24O3S — CID 102247032

IUPAC(E)-1-(benzenesulfonyl)undec-4-en-3-one
SMILESCCCCCC/C=C/C(=O)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H24O3S/c1-2-3-4-5-6-8-11-16(18)14-15-21(19,20)17-12-9-7-10-13-17/h7-13H,2-6,14-15H2,1H3/b11-8+
InChIKeyORQVLIBFLBFXHU-DHZHZOJOSA-N
MW308.44 g/mol
LogP3.95
Rot. Bonds10

About (E)-1-(benzenesulfonyl)undec-4-en-3-one

(E)-1-(benzenesulfonyl)undec-4-en-3-one (PubChem CID 102247032) has the molecular formula C17H24O3S and a molecular weight of 308.44 g/mol. Its IUPAC name is (E)-1-(benzenesulfonyl)undec-4-en-3-one.

Molecular Properties

Compound Name(E)-1-(benzenesulfonyl)undec-4-en-3-one
PubChem CID102247032
Molecular FormulaC17H24O3S
Molecular Weight308.44 g/mol
Exact Mass308.14
IUPAC Name(E)-1-(benzenesulfonyl)undec-4-en-3-one
SMILESCCCCCC/C=C/C(=O)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H24O3S/c1-2-3-4-5-6-8-11-16(18)14-15-21(19,20)17-12-9-7-10-13-17/h7-13H,2-6,14-15H2,1H3/b11-8+
InChIKeyORQVLIBFLBFXHU-DHZHZOJOSA-N
XLogP3.95
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 53.95
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_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(benzenesulfonyl)undec-4-en-3-one?
The IUPAC name of (E)-1-(benzenesulfonyl)undec-4-en-3-one (CID 102247032) is (E)-1-(benzenesulfonyl)undec-4-en-3-one.
What is the SMILES notation for (E)-1-(benzenesulfonyl)undec-4-en-3-one?
The canonical SMILES for (E)-1-(benzenesulfonyl)undec-4-en-3-one is CCCCCC/C=C/C(=O)CCS(=O)(=O)c1ccccc1.
What is the InChIKey of (E)-1-(benzenesulfonyl)undec-4-en-3-one?
The InChIKey is ORQVLIBFLBFXHU-DHZHZOJOSA-N. The full InChI is InChI=1S/C17H24O3S/c1-2-3-4-5-6-8-11-16(18)14-15-21(19,20)17-12-9-7-10-13-17/h7-13H,2-6,14-15H2,1H3/b11-8+.
What are the key properties of (E)-1-(benzenesulfonyl)undec-4-en-3-one?
(E)-1-(benzenesulfonyl)undec-4-en-3-one has a molecular weight of 308.44 g/mol, XLogP of 3.95, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(benzenesulfonyl)undec-4-en-3-one is sourced from PubChem (CID 102247032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).