5-Amino-2-((methylsulfonyl)oxy)-1H-isoindole-1,3(2H)-dione

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Basic information

Standard SMILES: CS(=O)(=O)ON1C(=O)c2ccc(N)cc2C1=O
InChIKey: BNULMKWKKIYHKP-UHFFFAOYSA-N
Molecular formula: C9H8N2O5S
Average molar mass: 256.24 g/mol
Monoisotopic mass: 256.01539253

Names & identifiers

Preferred name: 5-Amino-2-((methylsulfonyl)oxy)-1H-isoindole-1,3(2H)-dione
IUPAC: (5-amino-1,3-dioxoisoindol-2-yl) methanesulfonate

Names & synonyms

NSC630955CHEMBL101966DTXSID508797285-Amino-2-((methylsulfonyl)oxy)-1H-isoindole-1,3(2H)-dionePHTHALIMIDOMETHYLSULFONATE5AMINONSC-630955NCI60_010091(5-amino-1,3-dioxo-isoindolin-2-yl) methanesulfonate5-Amino-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl methanesulfonate

Database identifiers

PubChem CID: 364533
DTXSID: DTXSID50879728
ChEMBL: CHEMBL101966
Nikkaji: J1.234.276D

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 115 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 2
Heavy atoms: 17
Formal charge: 0
Complexity: 454

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Compound notes

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