2-[(3R)-1,1-dioxothiolan-3-yl]-1,3-dioxoisoindole-5-carboxylic acid

C13H11NO6S — CID 51887690

IUPAC2-[(3R)-1,1-dioxothiolan-3-yl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N([C@@H]1CCS(=O)(=O)C1)C2=O
InChIInChI=1S/C13H11NO6S/c15-11-9-2-1-7(13(17)18)5-10(9)12(16)14(11)8-3-4-21(19,20)6-8/h1-2,5,8H,3-4,6H2,(H,17,18)/t8-/m1/s1
InChIKeyIABZZPAAVQPBGD-MRVPVSSYSA-N
MW309.30 g/mol
LogP0.17
Rot. Bonds2

About 2-[(3R)-1,1-dioxothiolan-3-yl]-1,3-dioxoisoindole-5-carboxylic acid

2-[(3R)-1,1-dioxothiolan-3-yl]-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 51887690) has the molecular formula C13H11NO6S and a molecular weight of 309.30 g/mol. Its IUPAC name is 2-[(3R)-1,1-dioxothiolan-3-yl]-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3R)-1,1-dioxothiolan-3-yl]-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID51887690
Molecular FormulaC13H11NO6S
Molecular Weight309.30 g/mol
Exact Mass309.03
IUPAC Name2-[(3R)-1,1-dioxothiolan-3-yl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N([C@@H]1CCS(=O)(=O)C1)C2=O
InChIInChI=1S/C13H11NO6S/c15-11-9-2-1-7(13(17)18)5-10(9)12(16)14(11)8-3-4-21(19,20)6-8/h1-2,5,8H,3-4,6H2,(H,17,18)/t8-/m1/s1
InChIKeyIABZZPAAVQPBGD-MRVPVSSYSA-N
XLogP0.17
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1,1-dioxothiolan-3-yl]-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-[(3R)-1,1-dioxothiolan-3-yl]-1,3-dioxoisoindole-5-carboxylic acid (CID 51887690) is 2-[(3R)-1,1-dioxothiolan-3-yl]-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-[(3R)-1,1-dioxothiolan-3-yl]-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-[(3R)-1,1-dioxothiolan-3-yl]-1,3-dioxoisoindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(=O)N([C@@H]1CCS(=O)(=O)C1)C2=O.
What is the InChIKey of 2-[(3R)-1,1-dioxothiolan-3-yl]-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is IABZZPAAVQPBGD-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H11NO6S/c15-11-9-2-1-7(13(17)18)5-10(9)12(16)14(11)8-3-4-21(19,20)6-8/h1-2,5,8H,3-4,6H2,(H,17,18)/t8-/m1/s1.
What are the key properties of 2-[(3R)-1,1-dioxothiolan-3-yl]-1,3-dioxoisoindole-5-carboxylic acid?
2-[(3R)-1,1-dioxothiolan-3-yl]-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 309.30 g/mol, XLogP of 0.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1,1-dioxothiolan-3-yl]-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 51887690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).