2-(methylsulfonylmethyl)isoindole-1,3-dione

C10H9NO4S — CID 99990161

IUPAC2-(methylsulfonylmethyl)isoindole-1,3-dione
SMILESCS(=O)(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C10H9NO4S/c1-16(14,15)6-11-9(12)7-4-2-3-5-8(7)10(11)13/h2-5H,6H2,1H3
InChIKeyDDKXBPDRLYOKTB-UHFFFAOYSA-N
MW239.25 g/mol
LogP0.28
Rot. Bonds2

About 2-(methylsulfonylmethyl)isoindole-1,3-dione

2-(methylsulfonylmethyl)isoindole-1,3-dione (PubChem CID 99990161) has the molecular formula C10H9NO4S and a molecular weight of 239.25 g/mol. Its IUPAC name is 2-(methylsulfonylmethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(methylsulfonylmethyl)isoindole-1,3-dione
PubChem CID99990161
Molecular FormulaC10H9NO4S
Molecular Weight239.25 g/mol
Exact Mass239.03
IUPAC Name2-(methylsulfonylmethyl)isoindole-1,3-dione
SMILESCS(=O)(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C10H9NO4S/c1-16(14,15)6-11-9(12)7-4-2-3-5-8(7)10(11)13/h2-5H,6H2,1H3
InChIKeyDDKXBPDRLYOKTB-UHFFFAOYSA-N
XLogP0.28
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 50.28
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-(methylsulfonylmethyl)isoindole-1,3-dione?
The IUPAC name of 2-(methylsulfonylmethyl)isoindole-1,3-dione (CID 99990161) is 2-(methylsulfonylmethyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(methylsulfonylmethyl)isoindole-1,3-dione?
The canonical SMILES for 2-(methylsulfonylmethyl)isoindole-1,3-dione is CS(=O)(=O)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(methylsulfonylmethyl)isoindole-1,3-dione?
The InChIKey is DDKXBPDRLYOKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4S/c1-16(14,15)6-11-9(12)7-4-2-3-5-8(7)10(11)13/h2-5H,6H2,1H3.
What are the key properties of 2-(methylsulfonylmethyl)isoindole-1,3-dione?
2-(methylsulfonylmethyl)isoindole-1,3-dione has a molecular weight of 239.25 g/mol, XLogP of 0.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfonylmethyl)isoindole-1,3-dione is sourced from PubChem (CID 99990161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).