2-amino-3-(1,3-dioxoisoindol-2-yl)-3-oxopropane-1-sulfonic acid

C11H10N2O6S — CID 175438785

IUPAC2-amino-3-(1,3-dioxoisoindol-2-yl)-3-oxopropane-1-sulfonic acid
SMILESNC(CS(=O)(=O)O)C(=O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C11H10N2O6S/c12-8(5-20(17,18)19)11(16)13-9(14)6-3-1-2-4-7(6)10(13)15/h1-4,8H,5,12H2,(H,17,18,19)
InChIKeyXPSHMIMMNAZSKY-UHFFFAOYSA-N
MW298.28 g/mol
LogP-0.98
Rot. Bonds3

About 2-amino-3-(1,3-dioxoisoindol-2-yl)-3-oxopropane-1-sulfonic acid

2-amino-3-(1,3-dioxoisoindol-2-yl)-3-oxopropane-1-sulfonic acid (PubChem CID 175438785) has the molecular formula C11H10N2O6S and a molecular weight of 298.28 g/mol. Its IUPAC name is 2-amino-3-(1,3-dioxoisoindol-2-yl)-3-oxopropane-1-sulfonic acid.

Molecular Properties

Compound Name2-amino-3-(1,3-dioxoisoindol-2-yl)-3-oxopropane-1-sulfonic acid
PubChem CID175438785
Molecular FormulaC11H10N2O6S
Molecular Weight298.28 g/mol
Exact Mass298.03
IUPAC Name2-amino-3-(1,3-dioxoisoindol-2-yl)-3-oxopropane-1-sulfonic acid
SMILESNC(CS(=O)(=O)O)C(=O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C11H10N2O6S/c12-8(5-20(17,18)19)11(16)13-9(14)6-3-1-2-4-7(6)10(13)15/h1-4,8H,5,12H2,(H,17,18,19)
InChIKeyXPSHMIMMNAZSKY-UHFFFAOYSA-N
XLogP-0.98
TPSA134.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.28
LogP ≤ 5-0.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', '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-amino-3-(1,3-dioxoisoindol-2-yl)-3-oxopropane-1-sulfonic acid?
The IUPAC name of 2-amino-3-(1,3-dioxoisoindol-2-yl)-3-oxopropane-1-sulfonic acid (CID 175438785) is 2-amino-3-(1,3-dioxoisoindol-2-yl)-3-oxopropane-1-sulfonic acid.
What is the SMILES notation for 2-amino-3-(1,3-dioxoisoindol-2-yl)-3-oxopropane-1-sulfonic acid?
The canonical SMILES for 2-amino-3-(1,3-dioxoisoindol-2-yl)-3-oxopropane-1-sulfonic acid is NC(CS(=O)(=O)O)C(=O)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-amino-3-(1,3-dioxoisoindol-2-yl)-3-oxopropane-1-sulfonic acid?
The InChIKey is XPSHMIMMNAZSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O6S/c12-8(5-20(17,18)19)11(16)13-9(14)6-3-1-2-4-7(6)10(13)15/h1-4,8H,5,12H2,(H,17,18,19).
What are the key properties of 2-amino-3-(1,3-dioxoisoindol-2-yl)-3-oxopropane-1-sulfonic acid?
2-amino-3-(1,3-dioxoisoindol-2-yl)-3-oxopropane-1-sulfonic acid has a molecular weight of 298.28 g/mol, XLogP of -0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1,3-dioxoisoindol-2-yl)-3-oxopropane-1-sulfonic acid is sourced from PubChem (CID 175438785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).