2-(1,3-dioxoisoindol-2-yl)ethanesulfinic acid

C10H9NO4S — CID 14447519

IUPAC2-(1,3-dioxoisoindol-2-yl)ethanesulfinic acid
SMILESO=C1c2ccccc2C(=O)N1CCS(=O)O
InChIInChI=1S/C10H9NO4S/c12-9-7-3-1-2-4-8(7)10(13)11(9)5-6-16(14)15/h1-4H,5-6H2,(H,14,15)
InChIKeyCKERLZZTIJTFJY-UHFFFAOYSA-N
MW239.25 g/mol
LogP0.50
Rot. Bonds3

About 2-(1,3-dioxoisoindol-2-yl)ethanesulfinic acid

2-(1,3-dioxoisoindol-2-yl)ethanesulfinic acid (PubChem CID 14447519) has the molecular formula C10H9NO4S and a molecular weight of 239.25 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethanesulfinic acid.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethanesulfinic acid
PubChem CID14447519
Molecular FormulaC10H9NO4S
Molecular Weight239.25 g/mol
Exact Mass239.03
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethanesulfinic acid
SMILESO=C1c2ccccc2C(=O)N1CCS(=O)O
InChIInChI=1S/C10H9NO4S/c12-9-7-3-1-2-4-8(7)10(13)11(9)5-6-16(14)15/h1-4H,5-6H2,(H,14,15)
InChIKeyCKERLZZTIJTFJY-UHFFFAOYSA-N
XLogP0.50
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 2-(1,3-dioxoisoindol-2-yl)ethanesulfinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethanesulfinic acid?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethanesulfinic acid (CID 14447519) is 2-(1,3-dioxoisoindol-2-yl)ethanesulfinic acid.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethanesulfinic acid?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethanesulfinic acid is O=C1c2ccccc2C(=O)N1CCS(=O)O.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethanesulfinic acid?
The InChIKey is CKERLZZTIJTFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4S/c12-9-7-3-1-2-4-8(7)10(13)11(9)5-6-16(14)15/h1-4H,5-6H2,(H,14,15).
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethanesulfinic acid?
2-(1,3-dioxoisoindol-2-yl)ethanesulfinic acid has a molecular weight of 239.25 g/mol, XLogP of 0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethanesulfinic acid is sourced from PubChem (CID 14447519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).