4-[1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]isoindol-5-yl]sulfonylbenzoate

C22H11F3NO7S- — CID 40579024

IUPAC4-[1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]isoindol-5-yl]sulfonylbenzoate
SMILESO=C([O-])c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(c2ccc(OC(F)(F)F)cc2)C3=O)cc1
InChIInChI=1S/C22H12F3NO7S/c23-22(24,25)33-14-5-3-13(4-6-14)26-19(27)17-10-9-16(11-18(17)20(26)28)34(31,32)15-7-1-12(2-8-15)21(29)30/h1-11H,(H,29,30)/p-1
InChIKeyHLWCYSFTMDSOLS-UHFFFAOYSA-M
MW490.39 g/mol
LogP2.58
Rot. Bonds5

About 4-[1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]isoindol-5-yl]sulfonylbenzoate

4-[1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]isoindol-5-yl]sulfonylbenzoate (PubChem CID 40579024) has the molecular formula C22H11F3NO7S- and a molecular weight of 490.39 g/mol. Its IUPAC name is 4-[1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]isoindol-5-yl]sulfonylbenzoate.

Molecular Properties

Compound Name4-[1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]isoindol-5-yl]sulfonylbenzoate
PubChem CID40579024
Molecular FormulaC22H11F3NO7S-
Molecular Weight490.39 g/mol
Exact Mass490.02
IUPAC Name4-[1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]isoindol-5-yl]sulfonylbenzoate
SMILESO=C([O-])c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(c2ccc(OC(F)(F)F)cc2)C3=O)cc1
InChIInChI=1S/C22H12F3NO7S/c23-22(24,25)33-14-5-3-13(4-6-14)26-19(27)17-10-9-16(11-18(17)20(26)28)34(31,32)15-7-1-12(2-8-15)21(29)30/h1-11H,(H,29,30)/p-1
InChIKeyHLWCYSFTMDSOLS-UHFFFAOYSA-M
XLogP2.58
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.39
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]isoindol-5-yl]sulfonylbenzoate?
The IUPAC name of 4-[1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]isoindol-5-yl]sulfonylbenzoate (CID 40579024) is 4-[1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]isoindol-5-yl]sulfonylbenzoate.
What is the SMILES notation for 4-[1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]isoindol-5-yl]sulfonylbenzoate?
The canonical SMILES for 4-[1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]isoindol-5-yl]sulfonylbenzoate is O=C([O-])c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(c2ccc(OC(F)(F)F)cc2)C3=O)cc1.
What is the InChIKey of 4-[1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]isoindol-5-yl]sulfonylbenzoate?
The InChIKey is HLWCYSFTMDSOLS-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H12F3NO7S/c23-22(24,25)33-14-5-3-13(4-6-14)26-19(27)17-10-9-16(11-18(17)20(26)28)34(31,32)15-7-1-12(2-8-15)21(29)30/h1-11H,(H,29,30)/p-1.
What are the key properties of 4-[1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]isoindol-5-yl]sulfonylbenzoate?
4-[1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]isoindol-5-yl]sulfonylbenzoate has a molecular weight of 490.39 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]isoindol-5-yl]sulfonylbenzoate is sourced from PubChem (CID 40579024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).