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

C12H15NO6S — CID 155647624

IUPAC5-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonic acid
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)
InChIKeyOJQBZOFNKOWGJG-UHFFFAOYSA-N
MW301.32 g/mol
LogP1.04
Rot. Bonds3

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

5-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonic acid (PubChem CID 155647624) has the molecular formula C12H15NO6S and a molecular weight of 301.32 g/mol. Its IUPAC name is 5-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonic acid
PubChem CID155647624
Molecular FormulaC12H15NO6S
Molecular Weight301.32 g/mol
Exact Mass301.06
IUPAC Name5-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonic acid
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)
InChIKeyOJQBZOFNKOWGJG-UHFFFAOYSA-N
XLogP1.04
TPSA123.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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]benzenesulfonic acid?
The IUPAC name of 5-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonic acid (CID 155647624) is 5-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonic acid.
What is the SMILES notation for 5-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonic acid?
The canonical SMILES for 5-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonic acid 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]benzenesulfonic acid?
The InChIKey is OJQBZOFNKOWGJG-UHFFFAOYSA-N. 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).
What are the key properties of 5-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonic acid?
5-amino-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonic acid has a molecular weight of 301.32 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 155647624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).