5-(benzenesulfonyl)-2,4,6-trimethylisoindole-1,3-dione

C17H15NO4S — CID 142667582

IUPAC5-(benzenesulfonyl)-2,4,6-trimethylisoindole-1,3-dione
SMILESCc1cc2c(c(C)c1S(=O)(=O)c1ccccc1)C(=O)N(C)C2=O
InChIInChI=1S/C17H15NO4S/c1-10-9-13-14(17(20)18(3)16(13)19)11(2)15(10)23(21,22)12-7-5-4-6-8-12/h4-9H,1-3H3
InChIKeyJFMWKYMXHYPPJF-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.36
Rot. Bonds2

About 5-(benzenesulfonyl)-2,4,6-trimethylisoindole-1,3-dione

5-(benzenesulfonyl)-2,4,6-trimethylisoindole-1,3-dione (PubChem CID 142667582) has the molecular formula C17H15NO4S and a molecular weight of 329.38 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-2,4,6-trimethylisoindole-1,3-dione.

Molecular Properties

Compound Name5-(benzenesulfonyl)-2,4,6-trimethylisoindole-1,3-dione
PubChem CID142667582
Molecular FormulaC17H15NO4S
Molecular Weight329.38 g/mol
Exact Mass329.07
IUPAC Name5-(benzenesulfonyl)-2,4,6-trimethylisoindole-1,3-dione
SMILESCc1cc2c(c(C)c1S(=O)(=O)c1ccccc1)C(=O)N(C)C2=O
InChIInChI=1S/C17H15NO4S/c1-10-9-13-14(17(20)18(3)16(13)19)11(2)15(10)23(21,22)12-7-5-4-6-8-12/h4-9H,1-3H3
InChIKeyJFMWKYMXHYPPJF-UHFFFAOYSA-N
XLogP2.36
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-2,4,6-trimethylisoindole-1,3-dione?
The IUPAC name of 5-(benzenesulfonyl)-2,4,6-trimethylisoindole-1,3-dione (CID 142667582) is 5-(benzenesulfonyl)-2,4,6-trimethylisoindole-1,3-dione.
What is the SMILES notation for 5-(benzenesulfonyl)-2,4,6-trimethylisoindole-1,3-dione?
The canonical SMILES for 5-(benzenesulfonyl)-2,4,6-trimethylisoindole-1,3-dione is Cc1cc2c(c(C)c1S(=O)(=O)c1ccccc1)C(=O)N(C)C2=O.
What is the InChIKey of 5-(benzenesulfonyl)-2,4,6-trimethylisoindole-1,3-dione?
The InChIKey is JFMWKYMXHYPPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4S/c1-10-9-13-14(17(20)18(3)16(13)19)11(2)15(10)23(21,22)12-7-5-4-6-8-12/h4-9H,1-3H3.
What are the key properties of 5-(benzenesulfonyl)-2,4,6-trimethylisoindole-1,3-dione?
5-(benzenesulfonyl)-2,4,6-trimethylisoindole-1,3-dione has a molecular weight of 329.38 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-2,4,6-trimethylisoindole-1,3-dione is sourced from PubChem (CID 142667582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).