2-(4-prop-2-enylsulfonylphenyl)isoindole-1,3-dione

C17H13NO4S — CID 168518809

IUPAC2-(4-prop-2-enylsulfonylphenyl)isoindole-1,3-dione
SMILESC=CCS(=O)(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C17H13NO4S/c1-2-11-23(21,22)13-9-7-12(8-10-13)18-16(19)14-5-3-4-6-15(14)17(18)20/h2-10H,1,11H2
InChIKeyIIZUSQRFXVFITJ-UHFFFAOYSA-N
MW327.36 g/mol
LogP2.45
Rot. Bonds4

About 2-(4-prop-2-enylsulfonylphenyl)isoindole-1,3-dione

2-(4-prop-2-enylsulfonylphenyl)isoindole-1,3-dione (PubChem CID 168518809) has the molecular formula C17H13NO4S and a molecular weight of 327.36 g/mol. Its IUPAC name is 2-(4-prop-2-enylsulfonylphenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-prop-2-enylsulfonylphenyl)isoindole-1,3-dione
PubChem CID168518809
Molecular FormulaC17H13NO4S
Molecular Weight327.36 g/mol
Exact Mass327.06
IUPAC Name2-(4-prop-2-enylsulfonylphenyl)isoindole-1,3-dione
SMILESC=CCS(=O)(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C17H13NO4S/c1-2-11-23(21,22)13-9-7-12(8-10-13)18-16(19)14-5-3-4-6-15(14)17(18)20/h2-10H,1,11H2
InChIKeyIIZUSQRFXVFITJ-UHFFFAOYSA-N
XLogP2.45
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-prop-2-enylsulfonylphenyl)isoindole-1,3-dione?
The IUPAC name of 2-(4-prop-2-enylsulfonylphenyl)isoindole-1,3-dione (CID 168518809) is 2-(4-prop-2-enylsulfonylphenyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(4-prop-2-enylsulfonylphenyl)isoindole-1,3-dione?
The canonical SMILES for 2-(4-prop-2-enylsulfonylphenyl)isoindole-1,3-dione is C=CCS(=O)(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-(4-prop-2-enylsulfonylphenyl)isoindole-1,3-dione?
The InChIKey is IIZUSQRFXVFITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4S/c1-2-11-23(21,22)13-9-7-12(8-10-13)18-16(19)14-5-3-4-6-15(14)17(18)20/h2-10H,1,11H2.
What are the key properties of 2-(4-prop-2-enylsulfonylphenyl)isoindole-1,3-dione?
2-(4-prop-2-enylsulfonylphenyl)isoindole-1,3-dione has a molecular weight of 327.36 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-prop-2-enylsulfonylphenyl)isoindole-1,3-dione is sourced from PubChem (CID 168518809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).