1-diazo-1-(2,4-dimethylphenyl)sulfonylhex-5-en-2-one

C14H16N2O3S — CID 71423218

IUPAC1-diazo-1-(2,4-dimethylphenyl)sulfonylhex-5-en-2-one
SMILESC=CCCC(=O)C(=[N+]=[N-])S(=O)(=O)c1ccc(C)cc1C
InChIInChI=1S/C14H16N2O3S/c1-4-5-6-12(17)14(16-15)20(18,19)13-8-7-10(2)9-11(13)3/h4,7-9H,1,5-6H2,2-3H3
InChIKeyXXYSDKUSJMMCTC-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.24
Rot. Bonds5

About 1-diazo-1-(2,4-dimethylphenyl)sulfonylhex-5-en-2-one

1-diazo-1-(2,4-dimethylphenyl)sulfonylhex-5-en-2-one (PubChem CID 71423218) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 1-diazo-1-(2,4-dimethylphenyl)sulfonylhex-5-en-2-one.

Molecular Properties

Compound Name1-diazo-1-(2,4-dimethylphenyl)sulfonylhex-5-en-2-one
PubChem CID71423218
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name1-diazo-1-(2,4-dimethylphenyl)sulfonylhex-5-en-2-one
SMILESC=CCCC(=O)C(=[N+]=[N-])S(=O)(=O)c1ccc(C)cc1C
InChIInChI=1S/C14H16N2O3S/c1-4-5-6-12(17)14(16-15)20(18,19)13-8-7-10(2)9-11(13)3/h4,7-9H,1,5-6H2,2-3H3
InChIKeyXXYSDKUSJMMCTC-UHFFFAOYSA-N
XLogP2.24
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-diazo-1-(2,4-dimethylphenyl)sulfonylhex-5-en-2-one?
The IUPAC name of 1-diazo-1-(2,4-dimethylphenyl)sulfonylhex-5-en-2-one (CID 71423218) is 1-diazo-1-(2,4-dimethylphenyl)sulfonylhex-5-en-2-one.
What is the SMILES notation for 1-diazo-1-(2,4-dimethylphenyl)sulfonylhex-5-en-2-one?
The canonical SMILES for 1-diazo-1-(2,4-dimethylphenyl)sulfonylhex-5-en-2-one is C=CCCC(=O)C(=[N+]=[N-])S(=O)(=O)c1ccc(C)cc1C.
What is the InChIKey of 1-diazo-1-(2,4-dimethylphenyl)sulfonylhex-5-en-2-one?
The InChIKey is XXYSDKUSJMMCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-4-5-6-12(17)14(16-15)20(18,19)13-8-7-10(2)9-11(13)3/h4,7-9H,1,5-6H2,2-3H3.
What are the key properties of 1-diazo-1-(2,4-dimethylphenyl)sulfonylhex-5-en-2-one?
1-diazo-1-(2,4-dimethylphenyl)sulfonylhex-5-en-2-one has a molecular weight of 292.36 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diazo-1-(2,4-dimethylphenyl)sulfonylhex-5-en-2-one is sourced from PubChem (CID 71423218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).