2-(1-ethylsulfonyl-2,2,2-trifluoroethyl)isoindole-1,3-dione

C12H10F3NO4S — CID 121001111

IUPAC2-(1-ethylsulfonyl-2,2,2-trifluoroethyl)isoindole-1,3-dione
SMILESCCS(=O)(=O)C(N1C(=O)c2ccccc2C1=O)C(F)(F)F
InChIInChI=1S/C12H10F3NO4S/c1-2-21(19,20)11(12(13,14)15)16-9(17)7-5-3-4-6-8(7)10(16)18/h3-6,11H,2H2,1H3
InChIKeyLSNXGTPMIBUCSB-UHFFFAOYSA-N
MW321.28 g/mol
LogP1.61
Rot. Bonds3

About 2-(1-ethylsulfonyl-2,2,2-trifluoroethyl)isoindole-1,3-dione

2-(1-ethylsulfonyl-2,2,2-trifluoroethyl)isoindole-1,3-dione (PubChem CID 121001111) has the molecular formula C12H10F3NO4S and a molecular weight of 321.28 g/mol. Its IUPAC name is 2-(1-ethylsulfonyl-2,2,2-trifluoroethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(1-ethylsulfonyl-2,2,2-trifluoroethyl)isoindole-1,3-dione
PubChem CID121001111
Molecular FormulaC12H10F3NO4S
Molecular Weight321.28 g/mol
Exact Mass321.03
IUPAC Name2-(1-ethylsulfonyl-2,2,2-trifluoroethyl)isoindole-1,3-dione
SMILESCCS(=O)(=O)C(N1C(=O)c2ccccc2C1=O)C(F)(F)F
InChIInChI=1S/C12H10F3NO4S/c1-2-21(19,20)11(12(13,14)15)16-9(17)7-5-3-4-6-8(7)10(16)18/h3-6,11H,2H2,1H3
InChIKeyLSNXGTPMIBUCSB-UHFFFAOYSA-N
XLogP1.61
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.28
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-(1,3-dioxoisoindol-2-yl)butyl] trifluoromethanesulfonate
CID 10020821
ethyl 2-(1,3-dioxoisoindol-2-yl)-3,3,3-trifluoropropanoate
CID 53378073
2-(4-amino-1,1,1-trifluorobutan-2-yl)isoindole-1,3-dione
CID 43753207
2-[(2R)-3,3-dimethylpentan-2-yl]isoindole-1,3-dione
CID 134419364
2-[(2R,4R)-4-(1,3-dioxoisoindol-2-yl)pentan-2-yl]isoindole-1,3-dione
CID 100990759
2-ethylsulfonylisoindole-1,3-dione
CID 59677957
2-[(2R)-pentan-2-yl]isoindole-1,3-dione
CID 10512957
2-[(1S)-1-phenylpropyl]isoindole-1,3-dione
CID 174517685
2-(1-fluoropentyl)isoindole-1,3-dione
CID 126495372
anthracene-9,10-dione;propane
CID 162068050
2-(2-hydroxypropan-2-yl)isoindole-1,3-dione
CID 10035842
2-(1,3-dioxoisoindol-2-yl)-4,4,4-trifluorobutanal
CID 175903469

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylsulfonyl-2,2,2-trifluoroethyl)isoindole-1,3-dione?
The IUPAC name of 2-(1-ethylsulfonyl-2,2,2-trifluoroethyl)isoindole-1,3-dione (CID 121001111) is 2-(1-ethylsulfonyl-2,2,2-trifluoroethyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(1-ethylsulfonyl-2,2,2-trifluoroethyl)isoindole-1,3-dione?
The canonical SMILES for 2-(1-ethylsulfonyl-2,2,2-trifluoroethyl)isoindole-1,3-dione is CCS(=O)(=O)C(N1C(=O)c2ccccc2C1=O)C(F)(F)F.
What is the InChIKey of 2-(1-ethylsulfonyl-2,2,2-trifluoroethyl)isoindole-1,3-dione?
The InChIKey is LSNXGTPMIBUCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO4S/c1-2-21(19,20)11(12(13,14)15)16-9(17)7-5-3-4-6-8(7)10(16)18/h3-6,11H,2H2,1H3.
What are the key properties of 2-(1-ethylsulfonyl-2,2,2-trifluoroethyl)isoindole-1,3-dione?
2-(1-ethylsulfonyl-2,2,2-trifluoroethyl)isoindole-1,3-dione has a molecular weight of 321.28 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylsulfonyl-2,2,2-trifluoroethyl)isoindole-1,3-dione is sourced from PubChem (CID 121001111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).