(E)-9-(benzenesulfonyl)-1-chloronon-8-en-4-one

C15H19ClO3S — CID 154707785

IUPAC(E)-9-(benzenesulfonyl)-1-chloronon-8-en-4-one
SMILESO=C(CCCCl)CCC/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H19ClO3S/c16-12-7-9-14(17)8-3-2-6-13-20(18,19)15-10-4-1-5-11-15/h1,4-6,10-11,13H,2-3,7-9,12H2/b13-6+
InChIKeyLBDQXKDSUIUDLA-AWNIVKPZSA-N
MW314.83 g/mol
LogP3.73
Rot. Bonds9

About (E)-9-(benzenesulfonyl)-1-chloronon-8-en-4-one

(E)-9-(benzenesulfonyl)-1-chloronon-8-en-4-one (PubChem CID 154707785) has the molecular formula C15H19ClO3S and a molecular weight of 314.83 g/mol. Its IUPAC name is (E)-9-(benzenesulfonyl)-1-chloronon-8-en-4-one.

Molecular Properties

Compound Name(E)-9-(benzenesulfonyl)-1-chloronon-8-en-4-one
PubChem CID154707785
Molecular FormulaC15H19ClO3S
Molecular Weight314.83 g/mol
Exact Mass314.07
IUPAC Name(E)-9-(benzenesulfonyl)-1-chloronon-8-en-4-one
SMILESO=C(CCCCl)CCC/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H19ClO3S/c16-12-7-9-14(17)8-3-2-6-13-20(18,19)15-10-4-1-5-11-15/h1,4-6,10-11,13H,2-3,7-9,12H2/b13-6+
InChIKeyLBDQXKDSUIUDLA-AWNIVKPZSA-N
XLogP3.73
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.83
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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2-(Benzenesulfonyl)hept-6-en-3-one
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1-(Benzenesulfonyl)tridecan-2-one
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Frequently Asked Questions

What is the IUPAC name of (E)-9-(benzenesulfonyl)-1-chloronon-8-en-4-one?
The IUPAC name of (E)-9-(benzenesulfonyl)-1-chloronon-8-en-4-one (CID 154707785) is (E)-9-(benzenesulfonyl)-1-chloronon-8-en-4-one.
What is the SMILES notation for (E)-9-(benzenesulfonyl)-1-chloronon-8-en-4-one?
The canonical SMILES for (E)-9-(benzenesulfonyl)-1-chloronon-8-en-4-one is O=C(CCCCl)CCC/C=C/S(=O)(=O)c1ccccc1.
What is the InChIKey of (E)-9-(benzenesulfonyl)-1-chloronon-8-en-4-one?
The InChIKey is LBDQXKDSUIUDLA-AWNIVKPZSA-N. The full InChI is InChI=1S/C15H19ClO3S/c16-12-7-9-14(17)8-3-2-6-13-20(18,19)15-10-4-1-5-11-15/h1,4-6,10-11,13H,2-3,7-9,12H2/b13-6+.
What are the key properties of (E)-9-(benzenesulfonyl)-1-chloronon-8-en-4-one?
(E)-9-(benzenesulfonyl)-1-chloronon-8-en-4-one has a molecular weight of 314.83 g/mol, XLogP of 3.73, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-9-(benzenesulfonyl)-1-chloronon-8-en-4-one is sourced from PubChem (CID 154707785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).