2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylsulfonylbutanoic acid

C13H17NO6S — CID 43096642

IUPAC2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylsulfonylbutanoic acid
SMILESCS(=O)(=O)CCC(C(=O)O)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C13H17NO6S/c1-21(19,20)7-6-10(13(17)18)14-11(15)8-4-2-3-5-9(8)12(14)16/h2-3,8-10H,4-7H2,1H3,(H,17,18)
InChIKeyIPCVJCLEDAWSFC-UHFFFAOYSA-N
MW315.35 g/mol
LogP-0.17
Rot. Bonds5

About 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylsulfonylbutanoic acid

2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylsulfonylbutanoic acid (PubChem CID 43096642) has the molecular formula C13H17NO6S and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylsulfonylbutanoic acid
PubChem CID43096642
Molecular FormulaC13H17NO6S
Molecular Weight315.35 g/mol
Exact Mass315.08
IUPAC Name2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylsulfonylbutanoic acid
SMILESCS(=O)(=O)CCC(C(=O)O)N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C13H17NO6S/c1-21(19,20)7-6-10(13(17)18)14-11(15)8-4-2-3-5-9(8)12(14)16/h2-3,8-10H,4-7H2,1H3,(H,17,18)
InChIKeyIPCVJCLEDAWSFC-UHFFFAOYSA-N
XLogP-0.17
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylsulfonylbutanoic acid (CID 43096642) is 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylsulfonylbutanoic acid is CS(=O)(=O)CCC(C(=O)O)N1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylsulfonylbutanoic acid?
The InChIKey is IPCVJCLEDAWSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6S/c1-21(19,20)7-6-10(13(17)18)14-11(15)8-4-2-3-5-9(8)12(14)16/h2-3,8-10H,4-7H2,1H3,(H,17,18).
What are the key properties of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylsulfonylbutanoic acid?
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylsulfonylbutanoic acid has a molecular weight of 315.35 g/mol, XLogP of -0.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 43096642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).