4-diazo-3-methyl-4-(4-methylphenyl)sulfonylbutan-2-one

C12H14N2O3S — CID 87708470

IUPAC4-diazo-3-methyl-4-(4-methylphenyl)sulfonylbutan-2-one
SMILESCC(=O)C(C)C(=[N+]=[N-])S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H14N2O3S/c1-8-4-6-11(7-5-8)18(16,17)12(14-13)9(2)10(3)15/h4-7,9H,1-3H3
InChIKeyYLLBJWAUQHNHSP-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.62
Rot. Bonds3

About 4-diazo-3-methyl-4-(4-methylphenyl)sulfonylbutan-2-one

4-diazo-3-methyl-4-(4-methylphenyl)sulfonylbutan-2-one (PubChem CID 87708470) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 4-diazo-3-methyl-4-(4-methylphenyl)sulfonylbutan-2-one.

Molecular Properties

Compound Name4-diazo-3-methyl-4-(4-methylphenyl)sulfonylbutan-2-one
PubChem CID87708470
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name4-diazo-3-methyl-4-(4-methylphenyl)sulfonylbutan-2-one
SMILESCC(=O)C(C)C(=[N+]=[N-])S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H14N2O3S/c1-8-4-6-11(7-5-8)18(16,17)12(14-13)9(2)10(3)15/h4-7,9H,1-3H3
InChIKeyYLLBJWAUQHNHSP-UHFFFAOYSA-N
XLogP1.62
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-diazo-3-methyl-4-(4-methylphenyl)sulfonylbutan-2-one?
The IUPAC name of 4-diazo-3-methyl-4-(4-methylphenyl)sulfonylbutan-2-one (CID 87708470) is 4-diazo-3-methyl-4-(4-methylphenyl)sulfonylbutan-2-one.
What is the SMILES notation for 4-diazo-3-methyl-4-(4-methylphenyl)sulfonylbutan-2-one?
The canonical SMILES for 4-diazo-3-methyl-4-(4-methylphenyl)sulfonylbutan-2-one is CC(=O)C(C)C(=[N+]=[N-])S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-diazo-3-methyl-4-(4-methylphenyl)sulfonylbutan-2-one?
The InChIKey is YLLBJWAUQHNHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-8-4-6-11(7-5-8)18(16,17)12(14-13)9(2)10(3)15/h4-7,9H,1-3H3.
What are the key properties of 4-diazo-3-methyl-4-(4-methylphenyl)sulfonylbutan-2-one?
4-diazo-3-methyl-4-(4-methylphenyl)sulfonylbutan-2-one has a molecular weight of 266.32 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diazo-3-methyl-4-(4-methylphenyl)sulfonylbutan-2-one is sourced from PubChem (CID 87708470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).