2-propan-2-ylsulfonylisoindole-1,3-dione

C11H11NO4S — CID 164625261

IUPAC2-propan-2-ylsulfonylisoindole-1,3-dione
SMILESCC(C)S(=O)(=O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C11H11NO4S/c1-7(2)17(15,16)12-10(13)8-5-3-4-6-9(8)11(12)14/h3-7H,1-2H3
InChIKeyRLBKMUUDHMSEFF-UHFFFAOYSA-N
MW253.28 g/mol
LogP1.02
Rot. Bonds2

About 2-propan-2-ylsulfonylisoindole-1,3-dione

2-propan-2-ylsulfonylisoindole-1,3-dione (PubChem CID 164625261) has the molecular formula C11H11NO4S and a molecular weight of 253.28 g/mol. Its IUPAC name is 2-propan-2-ylsulfonylisoindole-1,3-dione.

Molecular Properties

Compound Name2-propan-2-ylsulfonylisoindole-1,3-dione
PubChem CID164625261
Molecular FormulaC11H11NO4S
Molecular Weight253.28 g/mol
Exact Mass253.04
IUPAC Name2-propan-2-ylsulfonylisoindole-1,3-dione
SMILESCC(C)S(=O)(=O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C11H11NO4S/c1-7(2)17(15,16)12-10(13)8-5-3-4-6-9(8)11(12)14/h3-7H,1-2H3
InChIKeyRLBKMUUDHMSEFF-UHFFFAOYSA-N
XLogP1.02
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.02
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 2-propan-2-ylsulfonylisoindole-1,3-dione?
The IUPAC name of 2-propan-2-ylsulfonylisoindole-1,3-dione (CID 164625261) is 2-propan-2-ylsulfonylisoindole-1,3-dione.
What is the SMILES notation for 2-propan-2-ylsulfonylisoindole-1,3-dione?
The canonical SMILES for 2-propan-2-ylsulfonylisoindole-1,3-dione is CC(C)S(=O)(=O)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-propan-2-ylsulfonylisoindole-1,3-dione?
The InChIKey is RLBKMUUDHMSEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4S/c1-7(2)17(15,16)12-10(13)8-5-3-4-6-9(8)11(12)14/h3-7H,1-2H3.
What are the key properties of 2-propan-2-ylsulfonylisoindole-1,3-dione?
2-propan-2-ylsulfonylisoindole-1,3-dione has a molecular weight of 253.28 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-ylsulfonylisoindole-1,3-dione is sourced from PubChem (CID 164625261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).