[1,3,5,7-tetraoxo-2-[4-(trifluoromethoxy)phenyl]sulfonyloxypyrrolo[3,4-f]isoindol-6-yl] 4-(trifluoromethoxy)benzenesulfonate

C24H10F6N2O12S2 — CID 87734906

IUPAC[1,3,5,7-tetraoxo-2-[4-(trifluoromethoxy)phenyl]sulfonyloxypyrrolo[3,4-f]isoindol-6-yl] 4-(trifluoromethoxy)benzenesulfonate
SMILESO=c1c2cc3c(=O)n(OS(=O)(=O)c4ccc(OC(F)(F)F)cc4)c(=O)c3cc2c(=O)n1OS(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H10F6N2O12S2/c25-23(26,27)41-11-1-5-13(6-2-11)45(37,38)43-31-19(33)15-9-17-18(10-16(15)20(31)34)22(36)32(21(17)35)44-46(39,40)14-7-3-12(4-8-14)42-24(28,29)30/h1-10H
InChIKeyNJCNRBIWPGPVPC-UHFFFAOYSA-N
MW696.47 g/mol
LogP1.34
Rot. Bonds8

About [1,3,5,7-tetraoxo-2-[4-(trifluoromethoxy)phenyl]sulfonyloxypyrrolo[3,4-f]isoindol-6-yl] 4-(trifluoromethoxy)benzenesulfonate

[1,3,5,7-tetraoxo-2-[4-(trifluoromethoxy)phenyl]sulfonyloxypyrrolo[3,4-f]isoindol-6-yl] 4-(trifluoromethoxy)benzenesulfonate (PubChem CID 87734906) has the molecular formula C24H10F6N2O12S2 and a molecular weight of 696.47 g/mol. Its IUPAC name is [1,3,5,7-tetraoxo-2-[4-(trifluoromethoxy)phenyl]sulfonyloxypyrrolo[3,4-f]isoindol-6-yl] 4-(trifluoromethoxy)benzenesulfonate.

Molecular Properties

Compound Name[1,3,5,7-tetraoxo-2-[4-(trifluoromethoxy)phenyl]sulfonyloxypyrrolo[3,4-f]isoindol-6-yl] 4-(trifluoromethoxy)benzenesulfonate
PubChem CID87734906
Molecular FormulaC24H10F6N2O12S2
Molecular Weight696.47 g/mol
Exact Mass695.96
IUPAC Name[1,3,5,7-tetraoxo-2-[4-(trifluoromethoxy)phenyl]sulfonyloxypyrrolo[3,4-f]isoindol-6-yl] 4-(trifluoromethoxy)benzenesulfonate
SMILESO=c1c2cc3c(=O)n(OS(=O)(=O)c4ccc(OC(F)(F)F)cc4)c(=O)c3cc2c(=O)n1OS(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H10F6N2O12S2/c25-23(26,27)41-11-1-5-13(6-2-11)45(37,38)43-31-19(33)15-9-17-18(10-16(15)20(31)34)22(36)32(21(17)35)44-46(39,40)14-7-3-12(4-8-14)42-24(28,29)30/h1-10H
InChIKeyNJCNRBIWPGPVPC-UHFFFAOYSA-N
XLogP1.34
TPSA183.34 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.47
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of [1,3,5,7-tetraoxo-2-[4-(trifluoromethoxy)phenyl]sulfonyloxypyrrolo[3,4-f]isoindol-6-yl] 4-(trifluoromethoxy)benzenesulfonate?
The IUPAC name of [1,3,5,7-tetraoxo-2-[4-(trifluoromethoxy)phenyl]sulfonyloxypyrrolo[3,4-f]isoindol-6-yl] 4-(trifluoromethoxy)benzenesulfonate (CID 87734906) is [1,3,5,7-tetraoxo-2-[4-(trifluoromethoxy)phenyl]sulfonyloxypyrrolo[3,4-f]isoindol-6-yl] 4-(trifluoromethoxy)benzenesulfonate.
What is the SMILES notation for [1,3,5,7-tetraoxo-2-[4-(trifluoromethoxy)phenyl]sulfonyloxypyrrolo[3,4-f]isoindol-6-yl] 4-(trifluoromethoxy)benzenesulfonate?
The canonical SMILES for [1,3,5,7-tetraoxo-2-[4-(trifluoromethoxy)phenyl]sulfonyloxypyrrolo[3,4-f]isoindol-6-yl] 4-(trifluoromethoxy)benzenesulfonate is O=c1c2cc3c(=O)n(OS(=O)(=O)c4ccc(OC(F)(F)F)cc4)c(=O)c3cc2c(=O)n1OS(=O)(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [1,3,5,7-tetraoxo-2-[4-(trifluoromethoxy)phenyl]sulfonyloxypyrrolo[3,4-f]isoindol-6-yl] 4-(trifluoromethoxy)benzenesulfonate?
The InChIKey is NJCNRBIWPGPVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H10F6N2O12S2/c25-23(26,27)41-11-1-5-13(6-2-11)45(37,38)43-31-19(33)15-9-17-18(10-16(15)20(31)34)22(36)32(21(17)35)44-46(39,40)14-7-3-12(4-8-14)42-24(28,29)30/h1-10H.
What are the key properties of [1,3,5,7-tetraoxo-2-[4-(trifluoromethoxy)phenyl]sulfonyloxypyrrolo[3,4-f]isoindol-6-yl] 4-(trifluoromethoxy)benzenesulfonate?
[1,3,5,7-tetraoxo-2-[4-(trifluoromethoxy)phenyl]sulfonyloxypyrrolo[3,4-f]isoindol-6-yl] 4-(trifluoromethoxy)benzenesulfonate has a molecular weight of 696.47 g/mol, XLogP of 1.34, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3,5,7-tetraoxo-2-[4-(trifluoromethoxy)phenyl]sulfonyloxypyrrolo[3,4-f]isoindol-6-yl] 4-(trifluoromethoxy)benzenesulfonate is sourced from PubChem (CID 87734906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).