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

C12H14N2O3S — CID 57025716

IUPAC1-diazo-3-methyl-4-(4-methylphenyl)sulfonylbutan-2-one
SMILESCc1ccc(S(=O)(=O)CC(C)C(=O)C=[N+]=[N-])cc1
InChIInChI=1S/C12H14N2O3S/c1-9-3-5-11(6-4-9)18(16,17)8-10(2)12(15)7-14-13/h3-7,10H,8H2,1-2H3
InChIKeyDSCLLCAIJBGZAL-UHFFFAOYSA-N
MW266.32 g/mol
LogP1.27
Rot. Bonds5

About 1-diazo-3-methyl-4-(4-methylphenyl)sulfonylbutan-2-one

1-diazo-3-methyl-4-(4-methylphenyl)sulfonylbutan-2-one (PubChem CID 57025716) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 1-diazo-3-methyl-4-(4-methylphenyl)sulfonylbutan-2-one.

Molecular Properties

Compound Name1-diazo-3-methyl-4-(4-methylphenyl)sulfonylbutan-2-one
PubChem CID57025716
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name1-diazo-3-methyl-4-(4-methylphenyl)sulfonylbutan-2-one
SMILESCc1ccc(S(=O)(=O)CC(C)C(=O)C=[N+]=[N-])cc1
InChIInChI=1S/C12H14N2O3S/c1-9-3-5-11(6-4-9)18(16,17)8-10(2)12(15)7-14-13/h3-7,10H,8H2,1-2H3
InChIKeyDSCLLCAIJBGZAL-UHFFFAOYSA-N
XLogP1.27
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.27
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-diazo-3-methyl-4-(4-methylphenyl)sulfonylbutan-2-one?
The IUPAC name of 1-diazo-3-methyl-4-(4-methylphenyl)sulfonylbutan-2-one (CID 57025716) is 1-diazo-3-methyl-4-(4-methylphenyl)sulfonylbutan-2-one.
What is the SMILES notation for 1-diazo-3-methyl-4-(4-methylphenyl)sulfonylbutan-2-one?
The canonical SMILES for 1-diazo-3-methyl-4-(4-methylphenyl)sulfonylbutan-2-one is Cc1ccc(S(=O)(=O)CC(C)C(=O)C=[N+]=[N-])cc1.
What is the InChIKey of 1-diazo-3-methyl-4-(4-methylphenyl)sulfonylbutan-2-one?
The InChIKey is DSCLLCAIJBGZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-9-3-5-11(6-4-9)18(16,17)8-10(2)12(15)7-14-13/h3-7,10H,8H2,1-2H3.
What are the key properties of 1-diazo-3-methyl-4-(4-methylphenyl)sulfonylbutan-2-one?
1-diazo-3-methyl-4-(4-methylphenyl)sulfonylbutan-2-one has a molecular weight of 266.32 g/mol, XLogP of 1.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diazo-3-methyl-4-(4-methylphenyl)sulfonylbutan-2-one is sourced from PubChem (CID 57025716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).