1-diazo-1-(5-ethyl-2-methylphenyl)sulfonyl-3,3-dimethylbutan-2-one

C15H20N2O3S — CID 58700204

IUPAC1-diazo-1-(5-ethyl-2-methylphenyl)sulfonyl-3,3-dimethylbutan-2-one
SMILESCCc1ccc(C)c(S(=O)(=O)C(=[N+]=[N-])C(=O)C(C)(C)C)c1
InChIInChI=1S/C15H20N2O3S/c1-6-11-8-7-10(2)12(9-11)21(19,20)14(17-16)13(18)15(3,4)5/h7-9H,6H2,1-5H3
InChIKeyQEIRQNPHDIBEMR-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.57
Rot. Bonds3

About 1-diazo-1-(5-ethyl-2-methylphenyl)sulfonyl-3,3-dimethylbutan-2-one

1-diazo-1-(5-ethyl-2-methylphenyl)sulfonyl-3,3-dimethylbutan-2-one (PubChem CID 58700204) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 1-diazo-1-(5-ethyl-2-methylphenyl)sulfonyl-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-diazo-1-(5-ethyl-2-methylphenyl)sulfonyl-3,3-dimethylbutan-2-one
PubChem CID58700204
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name1-diazo-1-(5-ethyl-2-methylphenyl)sulfonyl-3,3-dimethylbutan-2-one
SMILESCCc1ccc(C)c(S(=O)(=O)C(=[N+]=[N-])C(=O)C(C)(C)C)c1
InChIInChI=1S/C15H20N2O3S/c1-6-11-8-7-10(2)12(9-11)21(19,20)14(17-16)13(18)15(3,4)5/h7-9H,6H2,1-5H3
InChIKeyQEIRQNPHDIBEMR-UHFFFAOYSA-N
XLogP2.57
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.57
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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Related Compounds

4-ethyl-2-(2-methoxyethylsulfonyl)-1-methylbenzene
CID 176665808
(3-ethylsulfonyl-4-methylphenyl)methanol
CID 112594371
2-diazo-2-(2-methyl-5-propan-2-ylphenyl)sulfonyl-1-phenylethanone
CID 58700210
4-ethyl-2-methylbenzenesulfonic acid
CID 87265774
2-methyl-5-propylbenzenesulfonic acid
CID 13258131
5-[(4-ethylphenyl)diazenyl]-2-methylbenzenesulfonic acid
CID 59944397
2-methyl-3-(4-methyl-3-methylsulfonylphenyl)propanoic acid
CID 117394356
1-(2,5-dimethylphenyl)sulfonyl-3,3-dimethylbutan-2-one
CID 64643299
4-ethyl-2-sulfamoylbenzoic acid
CID 174396253
tert-butyl 4-ethyl-2-methylbenzoate
CID 123623163
2-amino-5-ethylbenzenesulfonic acid
CID 14819008
1-(2-azidopropan-2-yl)-4-ethyl-2-methylbenzene
CID 122549958

Frequently Asked Questions

What is the IUPAC name of 1-diazo-1-(5-ethyl-2-methylphenyl)sulfonyl-3,3-dimethylbutan-2-one?
The IUPAC name of 1-diazo-1-(5-ethyl-2-methylphenyl)sulfonyl-3,3-dimethylbutan-2-one (CID 58700204) is 1-diazo-1-(5-ethyl-2-methylphenyl)sulfonyl-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-diazo-1-(5-ethyl-2-methylphenyl)sulfonyl-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-diazo-1-(5-ethyl-2-methylphenyl)sulfonyl-3,3-dimethylbutan-2-one is CCc1ccc(C)c(S(=O)(=O)C(=[N+]=[N-])C(=O)C(C)(C)C)c1.
What is the InChIKey of 1-diazo-1-(5-ethyl-2-methylphenyl)sulfonyl-3,3-dimethylbutan-2-one?
The InChIKey is QEIRQNPHDIBEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-6-11-8-7-10(2)12(9-11)21(19,20)14(17-16)13(18)15(3,4)5/h7-9H,6H2,1-5H3.
What are the key properties of 1-diazo-1-(5-ethyl-2-methylphenyl)sulfonyl-3,3-dimethylbutan-2-one?
1-diazo-1-(5-ethyl-2-methylphenyl)sulfonyl-3,3-dimethylbutan-2-one has a molecular weight of 308.40 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diazo-1-(5-ethyl-2-methylphenyl)sulfonyl-3,3-dimethylbutan-2-one is sourced from PubChem (CID 58700204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).