[2-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxy-1,3,5,7-tetraoxo-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindol-6-yl] 3,5-bis(trifluoromethyl)benzenesulfonate

C26H14F12N2O10S2 — CID 87734779

IUPAC[2-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxy-1,3,5,7-tetraoxo-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindol-6-yl] 3,5-bis(trifluoromethyl)benzenesulfonate
SMILESO=C1C2CC3C(=O)N(OS(=O)(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C(=O)C3CC2C(=O)N1OS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H14F12N2O10S2/c27-23(28,29)9-1-10(24(30,31)32)4-13(3-9)51(45,46)49-39-19(41)15-7-17-18(8-16(15)20(39)42)22(44)40(21(17)43)50-52(47,48)14-5-11(25(33,34)35)2-12(6-14)26(36,37)38/h1-6,15-18H,7-8H2
InChIKeyCDISQOCSTFNUIR-UHFFFAOYSA-N
MW806.51 g/mol
LogP4.70
Rot. Bonds6

About [2-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxy-1,3,5,7-tetraoxo-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindol-6-yl] 3,5-bis(trifluoromethyl)benzenesulfonate

[2-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxy-1,3,5,7-tetraoxo-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindol-6-yl] 3,5-bis(trifluoromethyl)benzenesulfonate (PubChem CID 87734779) has the molecular formula C26H14F12N2O10S2 and a molecular weight of 806.51 g/mol. Its IUPAC name is [2-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxy-1,3,5,7-tetraoxo-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindol-6-yl] 3,5-bis(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[2-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxy-1,3,5,7-tetraoxo-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindol-6-yl] 3,5-bis(trifluoromethyl)benzenesulfonate
PubChem CID87734779
Molecular FormulaC26H14F12N2O10S2
Molecular Weight806.51 g/mol
Exact Mass805.99
IUPAC Name[2-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxy-1,3,5,7-tetraoxo-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindol-6-yl] 3,5-bis(trifluoromethyl)benzenesulfonate
SMILESO=C1C2CC3C(=O)N(OS(=O)(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C(=O)C3CC2C(=O)N1OS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H14F12N2O10S2/c27-23(28,29)9-1-10(24(30,31)32)4-13(3-9)51(45,46)49-39-19(41)15-7-17-18(8-16(15)20(39)42)22(44)40(21(17)43)50-52(47,48)14-5-11(25(33,34)35)2-12(6-14)26(36,37)38/h1-6,15-18H,7-8H2
InChIKeyCDISQOCSTFNUIR-UHFFFAOYSA-N
XLogP4.70
TPSA161.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500806.51
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [2-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxy-1,3,5,7-tetraoxo-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindol-6-yl] 3,5-bis(trifluoromethyl)benzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxy-1,3,5,7-tetraoxo-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindol-6-yl] 3,5-bis(trifluoromethyl)benzenesulfonate?
The IUPAC name of [2-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxy-1,3,5,7-tetraoxo-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindol-6-yl] 3,5-bis(trifluoromethyl)benzenesulfonate (CID 87734779) is [2-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxy-1,3,5,7-tetraoxo-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindol-6-yl] 3,5-bis(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [2-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxy-1,3,5,7-tetraoxo-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindol-6-yl] 3,5-bis(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [2-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxy-1,3,5,7-tetraoxo-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindol-6-yl] 3,5-bis(trifluoromethyl)benzenesulfonate is O=C1C2CC3C(=O)N(OS(=O)(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C(=O)C3CC2C(=O)N1OS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [2-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxy-1,3,5,7-tetraoxo-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindol-6-yl] 3,5-bis(trifluoromethyl)benzenesulfonate?
The InChIKey is CDISQOCSTFNUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14F12N2O10S2/c27-23(28,29)9-1-10(24(30,31)32)4-13(3-9)51(45,46)49-39-19(41)15-7-17-18(8-16(15)20(39)42)22(44)40(21(17)43)50-52(47,48)14-5-11(25(33,34)35)2-12(6-14)26(36,37)38/h1-6,15-18H,7-8H2.
What are the key properties of [2-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxy-1,3,5,7-tetraoxo-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindol-6-yl] 3,5-bis(trifluoromethyl)benzenesulfonate?
[2-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxy-1,3,5,7-tetraoxo-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindol-6-yl] 3,5-bis(trifluoromethyl)benzenesulfonate has a molecular weight of 806.51 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3,5-bis(trifluoromethyl)phenyl]sulfonyloxy-1,3,5,7-tetraoxo-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindol-6-yl] 3,5-bis(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 87734779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).