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

C22H12F3NO7S — CID 1038755

IUPAC4-[1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]isoindol-5-yl]sulfonylbenzoic acid
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)
InChIKeyHLWCYSFTMDSOLS-UHFFFAOYSA-N
MW491.40 g/mol
LogP3.92
Rot. Bonds5

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

4-[1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]isoindol-5-yl]sulfonylbenzoic acid (PubChem CID 1038755) has the molecular formula C22H12F3NO7S and a molecular weight of 491.40 g/mol. Its IUPAC name is 4-[1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]isoindol-5-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name4-[1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]isoindol-5-yl]sulfonylbenzoic acid
PubChem CID1038755
Molecular FormulaC22H12F3NO7S
Molecular Weight491.40 g/mol
Exact Mass491.03
IUPAC Name4-[1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]isoindol-5-yl]sulfonylbenzoic acid
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)
InChIKeyHLWCYSFTMDSOLS-UHFFFAOYSA-N
XLogP3.92
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.40
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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]sulfonylbenzoic acid?
The IUPAC name of 4-[1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]isoindol-5-yl]sulfonylbenzoic acid (CID 1038755) is 4-[1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]isoindol-5-yl]sulfonylbenzoic acid.
What is the SMILES notation for 4-[1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]isoindol-5-yl]sulfonylbenzoic acid?
The canonical SMILES for 4-[1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]isoindol-5-yl]sulfonylbenzoic acid 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]sulfonylbenzoic acid?
The InChIKey is HLWCYSFTMDSOLS-UHFFFAOYSA-N. 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).
What are the key properties of 4-[1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]isoindol-5-yl]sulfonylbenzoic acid?
4-[1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]isoindol-5-yl]sulfonylbenzoic acid has a molecular weight of 491.40 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,3-dioxo-2-[4-(trifluoromethoxy)phenyl]isoindol-5-yl]sulfonylbenzoic acid is sourced from PubChem (CID 1038755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).