2-aminobenzenesulfonic acid;3-oxobutanoic acid

C10H13NO6S — CID 88789184

IUPAC2-aminobenzenesulfonic acid;3-oxobutanoic acid
SMILESCC(=O)CC(=O)O.Nc1ccccc1S(=O)(=O)O
InChIInChI=1S/C6H7NO3S.C4H6O3/c7-5-3-1-2-4-6(5)11(8,9)10;1-3(5)2-4(6)7/h1-4H,7H2,(H,8,9,10);2H2,1H3,(H,6,7)
InChIKeyOCFNTGQAWXEYRB-UHFFFAOYSA-N
MW275.28 g/mol
LogP0.57
Rot. Bonds3

About 2-aminobenzenesulfonic acid;3-oxobutanoic acid

2-aminobenzenesulfonic acid;3-oxobutanoic acid (PubChem CID 88789184) has the molecular formula C10H13NO6S and a molecular weight of 275.28 g/mol. Its IUPAC name is 2-aminobenzenesulfonic acid;3-oxobutanoic acid.

Molecular Properties

Compound Name2-aminobenzenesulfonic acid;3-oxobutanoic acid
PubChem CID88789184
Molecular FormulaC10H13NO6S
Molecular Weight275.28 g/mol
Exact Mass275.05
IUPAC Name2-aminobenzenesulfonic acid;3-oxobutanoic acid
SMILESCC(=O)CC(=O)O.Nc1ccccc1S(=O)(=O)O
InChIInChI=1S/C6H7NO3S.C4H6O3/c7-5-3-1-2-4-6(5)11(8,9)10;1-3(5)2-4(6)7/h1-4H,7H2,(H,8,9,10);2H2,1H3,(H,6,7)
InChIKeyOCFNTGQAWXEYRB-UHFFFAOYSA-N
XLogP0.57
TPSA134.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-aminobenzenesulfonic acid;3-oxobutanoic acid?
The IUPAC name of 2-aminobenzenesulfonic acid;3-oxobutanoic acid (CID 88789184) is 2-aminobenzenesulfonic acid;3-oxobutanoic acid.
What is the SMILES notation for 2-aminobenzenesulfonic acid;3-oxobutanoic acid?
The canonical SMILES for 2-aminobenzenesulfonic acid;3-oxobutanoic acid is CC(=O)CC(=O)O.Nc1ccccc1S(=O)(=O)O.
What is the InChIKey of 2-aminobenzenesulfonic acid;3-oxobutanoic acid?
The InChIKey is OCFNTGQAWXEYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO3S.C4H6O3/c7-5-3-1-2-4-6(5)11(8,9)10;1-3(5)2-4(6)7/h1-4H,7H2,(H,8,9,10);2H2,1H3,(H,6,7).
What are the key properties of 2-aminobenzenesulfonic acid;3-oxobutanoic acid?
2-aminobenzenesulfonic acid;3-oxobutanoic acid has a molecular weight of 275.28 g/mol, XLogP of 0.57, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminobenzenesulfonic acid;3-oxobutanoic acid is sourced from PubChem (CID 88789184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).