3-(1,3-dioxoisoindol-2-yl)propane-1-sulfonic acid

C11H11NO5S — CID 3385233

IUPAC3-(1,3-dioxoisoindol-2-yl)propane-1-sulfonic acid
SMILESO=C1c2ccccc2C(=O)N1CCCS(=O)(=O)O
InChIInChI=1S/C11H11NO5S/c13-10-8-4-1-2-5-9(8)11(14)12(10)6-3-7-18(15,16)17/h1-2,4-5H,3,6-7H2,(H,15,16,17)
InChIKeyDWXBSSQITYVONS-UHFFFAOYSA-N
MW269.28 g/mol
LogP0.56
Rot. Bonds4

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

3-(1,3-dioxoisoindol-2-yl)propane-1-sulfonic acid (PubChem CID 3385233) has the molecular formula C11H11NO5S and a molecular weight of 269.28 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)propane-1-sulfonic acid
PubChem CID3385233
Molecular FormulaC11H11NO5S
Molecular Weight269.28 g/mol
Exact Mass269.04
IUPAC Name3-(1,3-dioxoisoindol-2-yl)propane-1-sulfonic acid
SMILESO=C1c2ccccc2C(=O)N1CCCS(=O)(=O)O
InChIInChI=1S/C11H11NO5S/c13-10-8-4-1-2-5-9(8)11(14)12(10)6-3-7-18(15,16)17/h1-2,4-5H,3,6-7H2,(H,15,16,17)
InChIKeyDWXBSSQITYVONS-UHFFFAOYSA-N
XLogP0.56
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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

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

Launch Full Analysis

Related Compounds

2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
3-(1,3-dioxoisoindol-2-yl)-N,N-dimethylpropane-1-sulfonamide
CID 19261658
2-(3-tert-butylsulfonylpropyl)isoindole-1,3-dione
CID 163975331
2-[3-[10-[3-(1,3-dioxoisoindol-2-yl)propylamino]decylamino]propyl]isoindole-1,3-dione
CID 46192998
4-(5-methyl-6-oxobenzo[b][1,4]benzodiazepin-11-yl)butane-1-sulfonic acid
CID 18799331
disodium;hydride;2-(3-hydroxysulfonothioyloxypropyl)isoindole-1,3-dione
CID 173377478
CID 88976080
CID 88976080
2-(4-hydroxybutyl)isoindole-1,3-dione;2-(3-hydroxypropyl)isoindole-1,3-dione
CID 21468228
CID 57427465
CID 57427465
3-(2,5-dioxopyrrol-1-yl)propane-1-sulfonic acid
CID 90230052
3-(1,3-dioxoisoindol-2-yl)propan-1-olate
CID 140721734
potassium;sodium;(1,3-dioxoisoindol-2-yl)methanesulfonic acid;hydride
CID 173444664

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)propane-1-sulfonic acid?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)propane-1-sulfonic acid (CID 3385233) is 3-(1,3-dioxoisoindol-2-yl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)propane-1-sulfonic acid?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)propane-1-sulfonic acid is O=C1c2ccccc2C(=O)N1CCCS(=O)(=O)O.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)propane-1-sulfonic acid?
The InChIKey is DWXBSSQITYVONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5S/c13-10-8-4-1-2-5-9(8)11(14)12(10)6-3-7-18(15,16)17/h1-2,4-5H,3,6-7H2,(H,15,16,17).
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)propane-1-sulfonic acid?
3-(1,3-dioxoisoindol-2-yl)propane-1-sulfonic acid has a molecular weight of 269.28 g/mol, XLogP of 0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxoisoindol-2-yl)propane-1-sulfonic acid is sourced from PubChem (CID 3385233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).