2-diazo-2-(2-methyl-5-propan-2-ylphenyl)sulfonyl-1-phenylethanone

C18H18N2O3S — CID 58700210

IUPAC2-diazo-2-(2-methyl-5-propan-2-ylphenyl)sulfonyl-1-phenylethanone
SMILESCc1ccc(C(C)C)cc1S(=O)(=O)C(=[N+]=[N-])C(=O)c1ccccc1
InChIInChI=1S/C18H18N2O3S/c1-12(2)15-10-9-13(3)16(11-15)24(22,23)18(20-19)17(21)14-7-5-4-6-8-14/h4-12H,1-3H3
InChIKeySLLMHXHBGTZSON-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.40
Rot. Bonds4

About 2-diazo-2-(2-methyl-5-propan-2-ylphenyl)sulfonyl-1-phenylethanone

2-diazo-2-(2-methyl-5-propan-2-ylphenyl)sulfonyl-1-phenylethanone (PubChem CID 58700210) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is 2-diazo-2-(2-methyl-5-propan-2-ylphenyl)sulfonyl-1-phenylethanone.

Molecular Properties

Compound Name2-diazo-2-(2-methyl-5-propan-2-ylphenyl)sulfonyl-1-phenylethanone
PubChem CID58700210
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name2-diazo-2-(2-methyl-5-propan-2-ylphenyl)sulfonyl-1-phenylethanone
SMILESCc1ccc(C(C)C)cc1S(=O)(=O)C(=[N+]=[N-])C(=O)c1ccccc1
InChIInChI=1S/C18H18N2O3S/c1-12(2)15-10-9-13(3)16(11-15)24(22,23)18(20-19)17(21)14-7-5-4-6-8-14/h4-12H,1-3H3
InChIKeySLLMHXHBGTZSON-UHFFFAOYSA-N
XLogP3.40
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.40
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

ethane;1-methyl-2-methylsulfonyl-4-propan-2-ylbenzene
CID 176666270
4-[(2-methyl-5-propan-2-ylphenyl)sulfonylamino]benzoic acid
CID 50876036
2-(benzenesulfonyl)-1-(4-chlorophenyl)-2-diazoethanone
CID 54486277
1-diazo-1-(5-ethyl-2-methylphenyl)sulfonyl-3,3-dimethylbutan-2-one
CID 58700204
2-(2-methyl-5-propan-2-ylphenyl)-2-oxoacetic acid
CID 82470282
2-(benzenesulfonyl)-N-tert-butyl-2-diazo-N-(1-phenylethyl)acetamide
CID 102522935
ethane;N-(2-methyl-4-propan-2-ylphenyl)benzamide
CID 156850007
1,2-diphenylethane-1,2-dione bromide
CID 86754555
2-hydroxy-1-phenyl-2-(4-propan-2-ylphenyl)ethanone
CID 23513084
[2,5-di(propan-2-yl)phenyl]-phenylmethanone
CID 165349442
2-(benzenesulfonyl)-2-diazo-N,N-di(propan-2-yl)acetamide
CID 71359359
2-methyl-2-(2-methyl-5-propan-2-ylphenyl)sulfonylpropanenitrile
CID 116855035

Frequently Asked Questions

What is the IUPAC name of 2-diazo-2-(2-methyl-5-propan-2-ylphenyl)sulfonyl-1-phenylethanone?
The IUPAC name of 2-diazo-2-(2-methyl-5-propan-2-ylphenyl)sulfonyl-1-phenylethanone (CID 58700210) is 2-diazo-2-(2-methyl-5-propan-2-ylphenyl)sulfonyl-1-phenylethanone.
What is the SMILES notation for 2-diazo-2-(2-methyl-5-propan-2-ylphenyl)sulfonyl-1-phenylethanone?
The canonical SMILES for 2-diazo-2-(2-methyl-5-propan-2-ylphenyl)sulfonyl-1-phenylethanone is Cc1ccc(C(C)C)cc1S(=O)(=O)C(=[N+]=[N-])C(=O)c1ccccc1.
What is the InChIKey of 2-diazo-2-(2-methyl-5-propan-2-ylphenyl)sulfonyl-1-phenylethanone?
The InChIKey is SLLMHXHBGTZSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-12(2)15-10-9-13(3)16(11-15)24(22,23)18(20-19)17(21)14-7-5-4-6-8-14/h4-12H,1-3H3.
What are the key properties of 2-diazo-2-(2-methyl-5-propan-2-ylphenyl)sulfonyl-1-phenylethanone?
2-diazo-2-(2-methyl-5-propan-2-ylphenyl)sulfonyl-1-phenylethanone has a molecular weight of 342.42 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diazo-2-(2-methyl-5-propan-2-ylphenyl)sulfonyl-1-phenylethanone is sourced from PubChem (CID 58700210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).