6-(4-chlorophenyl)sulfonylhept-3-en-2-one

C13H15ClO3S — CID 57312268

IUPAC6-(4-chlorophenyl)sulfonylhept-3-en-2-one
SMILESCC(=O)C=CCC(C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H15ClO3S/c1-10(15)4-3-5-11(2)18(16,17)13-8-6-12(14)7-9-13/h3-4,6-9,11H,5H2,1-2H3
InChIKeyGMNXZIRQGANDJI-UHFFFAOYSA-N
MW286.78 g/mol
LogP3.04
Rot. Bonds5

About 6-(4-chlorophenyl)sulfonylhept-3-en-2-one

6-(4-chlorophenyl)sulfonylhept-3-en-2-one (PubChem CID 57312268) has the molecular formula C13H15ClO3S and a molecular weight of 286.78 g/mol. Its IUPAC name is 6-(4-chlorophenyl)sulfonylhept-3-en-2-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)sulfonylhept-3-en-2-one
PubChem CID57312268
Molecular FormulaC13H15ClO3S
Molecular Weight286.78 g/mol
Exact Mass286.04
IUPAC Name6-(4-chlorophenyl)sulfonylhept-3-en-2-one
SMILESCC(=O)C=CCC(C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H15ClO3S/c1-10(15)4-3-5-11(2)18(16,17)13-8-6-12(14)7-9-13/h3-4,6-9,11H,5H2,1-2H3
InChIKeyGMNXZIRQGANDJI-UHFFFAOYSA-N
XLogP3.04
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.78
LogP ≤ 53.04
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)-6-ethylsulfonylhept-3-en-2-one
CID 23183288
(2R)-2-(4-chlorophenyl)sulfonyl-4-methylpentanamide
CID 150685288
[(4-chlorophenyl)methylideneamino] 3-(4-chlorophenyl)sulfonylbutanoate
CID 2739093
2-(4-chlorophenyl)sulfonyl-3-methylbutanoic acid
CID 15130541
2-amino-2-(4-chlorophenyl)sulfonylethanol
CID 117037336
1-(4-chlorophenyl)sulfonylethanone
CID 117037069
4-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-N-(3-methylbut-2-enyl)benzenesulfonamide
CID 67368681
1-chloro-4-(dichloromethylsulfonyl)benzene
CID 759446
[4-(trifluoromethyl)phenyl] (3R)-3-(4-chlorophenyl)sulfonylbutanoate
CID 6976175
2-(4-chlorophenyl)sulfonyl-1-(4-fluorophenyl)propan-1-one
CID 64643284
(2R)-1-(4-chlorophenyl)sulfonylpropan-2-ol
CID 131862935
N-[2-(4-chlorophenyl)sulfonylpropyl]cyclohexanamine
CID 106512432

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)sulfonylhept-3-en-2-one?
The IUPAC name of 6-(4-chlorophenyl)sulfonylhept-3-en-2-one (CID 57312268) is 6-(4-chlorophenyl)sulfonylhept-3-en-2-one.
What is the SMILES notation for 6-(4-chlorophenyl)sulfonylhept-3-en-2-one?
The canonical SMILES for 6-(4-chlorophenyl)sulfonylhept-3-en-2-one is CC(=O)C=CCC(C)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 6-(4-chlorophenyl)sulfonylhept-3-en-2-one?
The InChIKey is GMNXZIRQGANDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO3S/c1-10(15)4-3-5-11(2)18(16,17)13-8-6-12(14)7-9-13/h3-4,6-9,11H,5H2,1-2H3.
What are the key properties of 6-(4-chlorophenyl)sulfonylhept-3-en-2-one?
6-(4-chlorophenyl)sulfonylhept-3-en-2-one has a molecular weight of 286.78 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)sulfonylhept-3-en-2-one is sourced from PubChem (CID 57312268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).