4-O,5-O-diethyl 1-O-methyl 2-(benzenesulfonyl)-1-(trifluoromethyl)-3H-isoindole-1,4,5-tricarboxylate

C23H22F3NO8S — CID 15487687

IUPAC4-O,5-O-diethyl 1-O-methyl 2-(benzenesulfonyl)-1-(trifluoromethyl)-3H-isoindole-1,4,5-tricarboxylate
SMILESCCOC(=O)c1ccc2c(c1C(=O)OCC)CN(S(=O)(=O)c1ccccc1)C2(C(=O)OC)C(F)(F)F
InChIInChI=1S/C23H22F3NO8S/c1-4-34-19(28)15-11-12-17-16(18(15)20(29)35-5-2)13-27(22(17,21(30)33-3)23(24,25)26)36(31,32)14-9-7-6-8-10-14/h6-12H,4-5,13H2,1-3H3
InChIKeyVTVFPNLODLEMDO-UHFFFAOYSA-N
MW529.49 g/mol
LogP3.18
Rot. Bonds7

About 4-O,5-O-diethyl 1-O-methyl 2-(benzenesulfonyl)-1-(trifluoromethyl)-3H-isoindole-1,4,5-tricarboxylate

4-O,5-O-diethyl 1-O-methyl 2-(benzenesulfonyl)-1-(trifluoromethyl)-3H-isoindole-1,4,5-tricarboxylate (PubChem CID 15487687) has the molecular formula C23H22F3NO8S and a molecular weight of 529.49 g/mol. Its IUPAC name is 4-O,5-O-diethyl 1-O-methyl 2-(benzenesulfonyl)-1-(trifluoromethyl)-3H-isoindole-1,4,5-tricarboxylate.

Molecular Properties

Compound Name4-O,5-O-diethyl 1-O-methyl 2-(benzenesulfonyl)-1-(trifluoromethyl)-3H-isoindole-1,4,5-tricarboxylate
PubChem CID15487687
Molecular FormulaC23H22F3NO8S
Molecular Weight529.49 g/mol
Exact Mass529.10
IUPAC Name4-O,5-O-diethyl 1-O-methyl 2-(benzenesulfonyl)-1-(trifluoromethyl)-3H-isoindole-1,4,5-tricarboxylate
SMILESCCOC(=O)c1ccc2c(c1C(=O)OCC)CN(S(=O)(=O)c1ccccc1)C2(C(=O)OC)C(F)(F)F
InChIInChI=1S/C23H22F3NO8S/c1-4-34-19(28)15-11-12-17-16(18(15)20(29)35-5-2)13-27(22(17,21(30)33-3)23(24,25)26)36(31,32)14-9-7-6-8-10-14/h6-12H,4-5,13H2,1-3H3
InChIKeyVTVFPNLODLEMDO-UHFFFAOYSA-N
XLogP3.18
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.49
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 4-O,5-O-diethyl 1-O-methyl 2-(benzenesulfonyl)-1-(trifluoromethyl)-3H-isoindole-1,4,5-tricarboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-O,5-O-diethyl 1-O-methyl 2-(benzenesulfonyl)-1-(trifluoromethyl)-3H-isoindole-1,4,5-tricarboxylate?
The IUPAC name of 4-O,5-O-diethyl 1-O-methyl 2-(benzenesulfonyl)-1-(trifluoromethyl)-3H-isoindole-1,4,5-tricarboxylate (CID 15487687) is 4-O,5-O-diethyl 1-O-methyl 2-(benzenesulfonyl)-1-(trifluoromethyl)-3H-isoindole-1,4,5-tricarboxylate.
What is the SMILES notation for 4-O,5-O-diethyl 1-O-methyl 2-(benzenesulfonyl)-1-(trifluoromethyl)-3H-isoindole-1,4,5-tricarboxylate?
The canonical SMILES for 4-O,5-O-diethyl 1-O-methyl 2-(benzenesulfonyl)-1-(trifluoromethyl)-3H-isoindole-1,4,5-tricarboxylate is CCOC(=O)c1ccc2c(c1C(=O)OCC)CN(S(=O)(=O)c1ccccc1)C2(C(=O)OC)C(F)(F)F.
What is the InChIKey of 4-O,5-O-diethyl 1-O-methyl 2-(benzenesulfonyl)-1-(trifluoromethyl)-3H-isoindole-1,4,5-tricarboxylate?
The InChIKey is VTVFPNLODLEMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO8S/c1-4-34-19(28)15-11-12-17-16(18(15)20(29)35-5-2)13-27(22(17,21(30)33-3)23(24,25)26)36(31,32)14-9-7-6-8-10-14/h6-12H,4-5,13H2,1-3H3.
What are the key properties of 4-O,5-O-diethyl 1-O-methyl 2-(benzenesulfonyl)-1-(trifluoromethyl)-3H-isoindole-1,4,5-tricarboxylate?
4-O,5-O-diethyl 1-O-methyl 2-(benzenesulfonyl)-1-(trifluoromethyl)-3H-isoindole-1,4,5-tricarboxylate has a molecular weight of 529.49 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O,5-O-diethyl 1-O-methyl 2-(benzenesulfonyl)-1-(trifluoromethyl)-3H-isoindole-1,4,5-tricarboxylate is sourced from PubChem (CID 15487687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).