tert-butyl 2-diazenyl-2-(4-methylphenyl)sulfonylacetate

C13H18N2O4S — CID 175240201

IUPACtert-butyl 2-diazenyl-2-(4-methylphenyl)sulfonylacetate
SMILES[H]/N=N/C(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H18N2O4S/c1-9-5-7-10(8-6-9)20(17,18)11(15-14)12(16)19-13(2,3)4/h5-8,11,14H,1-4H3/b15-14+
InChIKeyITKSJRVKIBSPFP-CCEZHUSRSA-N
MW298.36 g/mol
LogP2.47
Rot. Bonds4

About tert-butyl 2-diazenyl-2-(4-methylphenyl)sulfonylacetate

tert-butyl 2-diazenyl-2-(4-methylphenyl)sulfonylacetate (PubChem CID 175240201) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is tert-butyl 2-diazenyl-2-(4-methylphenyl)sulfonylacetate.

Molecular Properties

Compound Nametert-butyl 2-diazenyl-2-(4-methylphenyl)sulfonylacetate
PubChem CID175240201
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Nametert-butyl 2-diazenyl-2-(4-methylphenyl)sulfonylacetate
SMILES[H]/N=N/C(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H18N2O4S/c1-9-5-7-10(8-6-9)20(17,18)11(15-14)12(16)19-13(2,3)4/h5-8,11,14H,1-4H3/b15-14+
InChIKeyITKSJRVKIBSPFP-CCEZHUSRSA-N
XLogP2.47
TPSA96.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (4-methylphenyl)sulfonylformate
CID 175694801
tert-butyl N-[(4-methylphenyl)-(4-methylphenyl)sulfonylmethyl]carbamate
CID 10193920
tert-butyl 2-[[(4-methylphenyl)-methylsulfanyl-oxo-λ6-sulfanylidene]amino]acetate
CID 10308556
tert-butyl (4R)-2-imino-4-(4-methylphenyl)sulfonyloxypentanoate
CID 174377024
tert-butyl 4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 14666516
tert-butyl N-[(4-methylphenyl)sulfonyl-phenylmethyl]carbamate
CID 6917587
(4-methylphenyl)sulfonyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 138114183
3-O-tert-butyl 1-O-ethyl 2-[(3E)-3-(4-methylphenyl)sulfonyloxyiminobutyl]propanedioate
CID 70678075
tert-butyl N-[methyl-(4-methylphenyl)sulfonylamino]-N-(4-methylphenyl)sulfonylcarbamate
CID 160689143
tert-butyl 3-amino-2-[2-(4-methylphenyl)sulfonyloxyethoxy]propanoate
CID 139746847
tert-butyl N-[cyclobutyl-(4-methylphenyl)sulfonylmethyl]carbamate
CID 164726165
tert-butyl 2-methyl-3-(4-methylphenyl)-3-oxopropanoate
CID 66338337

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-diazenyl-2-(4-methylphenyl)sulfonylacetate?
The IUPAC name of tert-butyl 2-diazenyl-2-(4-methylphenyl)sulfonylacetate (CID 175240201) is tert-butyl 2-diazenyl-2-(4-methylphenyl)sulfonylacetate.
What is the SMILES notation for tert-butyl 2-diazenyl-2-(4-methylphenyl)sulfonylacetate?
The canonical SMILES for tert-butyl 2-diazenyl-2-(4-methylphenyl)sulfonylacetate is [H]/N=N/C(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of tert-butyl 2-diazenyl-2-(4-methylphenyl)sulfonylacetate?
The InChIKey is ITKSJRVKIBSPFP-CCEZHUSRSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-9-5-7-10(8-6-9)20(17,18)11(15-14)12(16)19-13(2,3)4/h5-8,11,14H,1-4H3/b15-14+.
What are the key properties of tert-butyl 2-diazenyl-2-(4-methylphenyl)sulfonylacetate?
tert-butyl 2-diazenyl-2-(4-methylphenyl)sulfonylacetate has a molecular weight of 298.36 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-diazenyl-2-(4-methylphenyl)sulfonylacetate is sourced from PubChem (CID 175240201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).