5-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonic acid;diazene

C12H17N3O6S — CID 159695290

IUPAC5-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonic acid;diazene
SMILESCC(C)(C)OC(=O)C(=O)c1ccc(N)cc1S(=O)(=O)O.[H]/N=N/[H]
InChIInChI=1S/C12H15NO6S.H2N2/c1-12(2,3)19-11(15)10(14)8-5-4-7(13)6-9(8)20(16,17)18;1-2/h4-6H,13H2,1-3H3,(H,16,17,18);1-2H/b;2-1+
InChIKeyMWXVGQZYYRXFEM-WLHGVMLRSA-N
MW331.35 g/mol
LogP1.64
Rot. Bonds3

About 5-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonic acid;diazene

5-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonic acid;diazene (PubChem CID 159695290) has the molecular formula C12H17N3O6S and a molecular weight of 331.35 g/mol. Its IUPAC name is 5-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonic acid;diazene.

Molecular Properties

Compound Name5-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonic acid;diazene
PubChem CID159695290
Molecular FormulaC12H17N3O6S
Molecular Weight331.35 g/mol
Exact Mass331.08
IUPAC Name5-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonic acid;diazene
SMILESCC(C)(C)OC(=O)C(=O)c1ccc(N)cc1S(=O)(=O)O.[H]/N=N/[H]
InChIInChI=1S/C12H15NO6S.H2N2/c1-12(2,3)19-11(15)10(14)8-5-4-7(13)6-9(8)20(16,17)18;1-2/h4-6H,13H2,1-3H3,(H,16,17,18);1-2H/b;2-1+
InChIKeyMWXVGQZYYRXFEM-WLHGVMLRSA-N
XLogP1.64
TPSA171.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonic acid;diazene?
The IUPAC name of 5-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonic acid;diazene (CID 159695290) is 5-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonic acid;diazene.
What is the SMILES notation for 5-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonic acid;diazene?
The canonical SMILES for 5-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonic acid;diazene is CC(C)(C)OC(=O)C(=O)c1ccc(N)cc1S(=O)(=O)O.[H]/N=N/[H].
What is the InChIKey of 5-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonic acid;diazene?
The InChIKey is MWXVGQZYYRXFEM-WLHGVMLRSA-N. The full InChI is InChI=1S/C12H15NO6S.H2N2/c1-12(2,3)19-11(15)10(14)8-5-4-7(13)6-9(8)20(16,17)18;1-2/h4-6H,13H2,1-3H3,(H,16,17,18);1-2H/b;2-1+.
What are the key properties of 5-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonic acid;diazene?
5-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonic acid;diazene has a molecular weight of 331.35 g/mol, XLogP of 1.64, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonic acid;diazene is sourced from PubChem (CID 159695290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).