5-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonate

C12H14NO6S- — CID 155647626

IUPAC5-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonate
SMILESCC(C)(C)OC(=O)C(=O)c1ccc(N)cc1S(=O)(=O)[O-]
InChIInChI=1S/C12H15NO6S/c1-12(2,3)19-11(15)10(14)8-5-4-7(13)6-9(8)20(16,17)18/h4-6H,13H2,1-3H3,(H,16,17,18)/p-1
InChIKeyOJQBZOFNKOWGJG-UHFFFAOYSA-M
MW300.31 g/mol
LogP0.70
Rot. Bonds3

About 5-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonate

5-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonate (PubChem CID 155647626) has the molecular formula C12H14NO6S- and a molecular weight of 300.31 g/mol. Its IUPAC name is 5-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonate.

Molecular Properties

Compound Name5-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonate
PubChem CID155647626
Molecular FormulaC12H14NO6S-
Molecular Weight300.31 g/mol
Exact Mass300.05
IUPAC Name5-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonate
SMILESCC(C)(C)OC(=O)C(=O)c1ccc(N)cc1S(=O)(=O)[O-]
InChIInChI=1S/C12H15NO6S/c1-12(2,3)19-11(15)10(14)8-5-4-7(13)6-9(8)20(16,17)18/h4-6H,13H2,1-3H3,(H,16,17,18)/p-1
InChIKeyOJQBZOFNKOWGJG-UHFFFAOYSA-M
XLogP0.70
TPSA126.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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]benzenesulfonate?
The IUPAC name of 5-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonate (CID 155647626) is 5-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonate.
What is the SMILES notation for 5-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonate?
The canonical SMILES for 5-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonate is CC(C)(C)OC(=O)C(=O)c1ccc(N)cc1S(=O)(=O)[O-].
What is the InChIKey of 5-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonate?
The InChIKey is OJQBZOFNKOWGJG-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H15NO6S/c1-12(2,3)19-11(15)10(14)8-5-4-7(13)6-9(8)20(16,17)18/h4-6H,13H2,1-3H3,(H,16,17,18)/p-1.
What are the key properties of 5-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonate?
5-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonate has a molecular weight of 300.31 g/mol, XLogP of 0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonate is sourced from PubChem (CID 155647626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).