2-(4-hydroxy-1,1-dioxothiolan-3-yl)-1,3-dihydroindene-2-carboxylic acid

C14H16O5S — CID 79428307

IUPAC2-(4-hydroxy-1,1-dioxothiolan-3-yl)-1,3-dihydroindene-2-carboxylic acid
SMILESO=C(O)C1(C2CS(=O)(=O)CC2O)Cc2ccccc2C1
InChIInChI=1S/C14H16O5S/c15-12-8-20(18,19)7-11(12)14(13(16)17)5-9-3-1-2-4-10(9)6-14/h1-4,11-12,15H,5-8H2,(H,16,17)
InChIKeyJGQJIKILISTOAY-UHFFFAOYSA-N
MW296.34 g/mol
LogP0.26
Rot. Bonds2

About 2-(4-hydroxy-1,1-dioxothiolan-3-yl)-1,3-dihydroindene-2-carboxylic acid

2-(4-hydroxy-1,1-dioxothiolan-3-yl)-1,3-dihydroindene-2-carboxylic acid (PubChem CID 79428307) has the molecular formula C14H16O5S and a molecular weight of 296.34 g/mol. Its IUPAC name is 2-(4-hydroxy-1,1-dioxothiolan-3-yl)-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

Compound Name2-(4-hydroxy-1,1-dioxothiolan-3-yl)-1,3-dihydroindene-2-carboxylic acid
PubChem CID79428307
Molecular FormulaC14H16O5S
Molecular Weight296.34 g/mol
Exact Mass296.07
IUPAC Name2-(4-hydroxy-1,1-dioxothiolan-3-yl)-1,3-dihydroindene-2-carboxylic acid
SMILESO=C(O)C1(C2CS(=O)(=O)CC2O)Cc2ccccc2C1
InChIInChI=1S/C14H16O5S/c15-12-8-20(18,19)7-11(12)14(13(16)17)5-9-3-1-2-4-10(9)6-14/h1-4,11-12,15H,5-8H2,(H,16,17)
InChIKeyJGQJIKILISTOAY-UHFFFAOYSA-N
XLogP0.26
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(4-hydroxy-1,1-dioxothiolan-3-yl)-1,3-dihydroindene-2-carboxylic 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-(4-hydroxy-1,1-dioxothiolan-3-yl)-1,3-dihydroindene-2-carboxylic acid?
The IUPAC name of 2-(4-hydroxy-1,1-dioxothiolan-3-yl)-1,3-dihydroindene-2-carboxylic acid (CID 79428307) is 2-(4-hydroxy-1,1-dioxothiolan-3-yl)-1,3-dihydroindene-2-carboxylic acid.
What is the SMILES notation for 2-(4-hydroxy-1,1-dioxothiolan-3-yl)-1,3-dihydroindene-2-carboxylic acid?
The canonical SMILES for 2-(4-hydroxy-1,1-dioxothiolan-3-yl)-1,3-dihydroindene-2-carboxylic acid is O=C(O)C1(C2CS(=O)(=O)CC2O)Cc2ccccc2C1.
What is the InChIKey of 2-(4-hydroxy-1,1-dioxothiolan-3-yl)-1,3-dihydroindene-2-carboxylic acid?
The InChIKey is JGQJIKILISTOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5S/c15-12-8-20(18,19)7-11(12)14(13(16)17)5-9-3-1-2-4-10(9)6-14/h1-4,11-12,15H,5-8H2,(H,16,17).
What are the key properties of 2-(4-hydroxy-1,1-dioxothiolan-3-yl)-1,3-dihydroindene-2-carboxylic acid?
2-(4-hydroxy-1,1-dioxothiolan-3-yl)-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 296.34 g/mol, XLogP of 0.26, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-1,1-dioxothiolan-3-yl)-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 79428307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).