2-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]isoindole-1,3-dione

C16H10F3NO4S — CID 168518200

IUPAC2-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]isoindole-1,3-dione
SMILESCS(=O)(=O)c1ccc(N2C(=O)c3ccccc3C2=O)c(C(F)(F)F)c1
InChIInChI=1S/C16H10F3NO4S/c1-25(23,24)9-6-7-13(12(8-9)16(17,18)19)20-14(21)10-4-2-3-5-11(10)15(20)22/h2-8H,1H3
InChIKeySCILMMHNOZNVOH-UHFFFAOYSA-N
MW369.32 g/mol
LogP2.91
Rot. Bonds2

About 2-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]isoindole-1,3-dione

2-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]isoindole-1,3-dione (PubChem CID 168518200) has the molecular formula C16H10F3NO4S and a molecular weight of 369.32 g/mol. Its IUPAC name is 2-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]isoindole-1,3-dione
PubChem CID168518200
Molecular FormulaC16H10F3NO4S
Molecular Weight369.32 g/mol
Exact Mass369.03
IUPAC Name2-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]isoindole-1,3-dione
SMILESCS(=O)(=O)c1ccc(N2C(=O)c3ccccc3C2=O)c(C(F)(F)F)c1
InChIInChI=1S/C16H10F3NO4S/c1-25(23,24)9-6-7-13(12(8-9)16(17,18)19)20-14(21)10-4-2-3-5-11(10)15(20)22/h2-8H,1H3
InChIKeySCILMMHNOZNVOH-UHFFFAOYSA-N
XLogP2.91
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.32
LogP ≤ 52.91
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

2-[4-phenoxy-2-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 168516982
2-[4-(4-fluorophenoxy)-2-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 168519994
4-methylsulfonyl-2-(trifluoromethyl)benzaldehyde
CID 51342018
2-(2-chloro-3-methyl-5-methylsulfonylphenyl)isoindole-1,3-dione
CID 168518033
2-[2-fluoro-3-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 168516014
2-(3-bromo-2-hydroxy-5-methylsulfonylphenyl)isoindole-1,3-dione
CID 118467727
2-[2-bromo-3,5-bis(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 168516167
2-methyl-4-methylsulfonyl-1-(trifluoromethyl)benzene
CID 162551925
1-methoxy-4-methylsulfonyl-2-(trifluoromethyl)benzene
CID 121234937
[4-methylsulfonyl-2-(trifluoromethyl)phenyl]-phenylmethanol
CID 142774744
1-(2-fluorophenoxy)-4-methylsulfonyl-2-(trifluoromethyl)benzene
CID 173140942
2-[4-ethoxy-3-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 168516160

Frequently Asked Questions

What is the IUPAC name of 2-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]isoindole-1,3-dione (CID 168518200) is 2-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]isoindole-1,3-dione is CS(=O)(=O)c1ccc(N2C(=O)c3ccccc3C2=O)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]isoindole-1,3-dione?
The InChIKey is SCILMMHNOZNVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3NO4S/c1-25(23,24)9-6-7-13(12(8-9)16(17,18)19)20-14(21)10-4-2-3-5-11(10)15(20)22/h2-8H,1H3.
What are the key properties of 2-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]isoindole-1,3-dione?
2-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]isoindole-1,3-dione has a molecular weight of 369.32 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 168518200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).