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

C24H10F6N2O10S2 — CID 87734882

IUPAC[1,3,5,7-tetraoxo-2-[4-(trifluoromethyl)phenyl]sulfonyloxypyrrolo[3,4-f]isoindol-6-yl] 4-(trifluoromethyl)benzenesulfonate
SMILESO=c1c2cc3c(=O)n(OS(=O)(=O)c4ccc(C(F)(F)F)cc4)c(=O)c3cc2c(=O)n1OS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H10F6N2O10S2/c25-23(26,27)11-1-5-13(6-2-11)43(37,38)41-31-19(33)15-9-17-18(10-16(15)20(31)34)22(36)32(21(17)35)42-44(39,40)14-7-3-12(4-8-14)24(28,29)30/h1-10H
InChIKeyRXHBGKRSHKKZAI-UHFFFAOYSA-N
MW664.47 g/mol
LogP1.59
Rot. Bonds6

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

[1,3,5,7-tetraoxo-2-[4-(trifluoromethyl)phenyl]sulfonyloxypyrrolo[3,4-f]isoindol-6-yl] 4-(trifluoromethyl)benzenesulfonate (PubChem CID 87734882) has the molecular formula C24H10F6N2O10S2 and a molecular weight of 664.47 g/mol. Its IUPAC name is [1,3,5,7-tetraoxo-2-[4-(trifluoromethyl)phenyl]sulfonyloxypyrrolo[3,4-f]isoindol-6-yl] 4-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[1,3,5,7-tetraoxo-2-[4-(trifluoromethyl)phenyl]sulfonyloxypyrrolo[3,4-f]isoindol-6-yl] 4-(trifluoromethyl)benzenesulfonate
PubChem CID87734882
Molecular FormulaC24H10F6N2O10S2
Molecular Weight664.47 g/mol
Exact Mass663.97
IUPAC Name[1,3,5,7-tetraoxo-2-[4-(trifluoromethyl)phenyl]sulfonyloxypyrrolo[3,4-f]isoindol-6-yl] 4-(trifluoromethyl)benzenesulfonate
SMILESO=c1c2cc3c(=O)n(OS(=O)(=O)c4ccc(C(F)(F)F)cc4)c(=O)c3cc2c(=O)n1OS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H10F6N2O10S2/c25-23(26,27)11-1-5-13(6-2-11)43(37,38)41-31-19(33)15-9-17-18(10-16(15)20(31)34)22(36)32(21(17)35)42-44(39,40)14-7-3-12(4-8-14)24(28,29)30/h1-10H
InChIKeyRXHBGKRSHKKZAI-UHFFFAOYSA-N
XLogP1.59
TPSA164.88 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.47
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Related Compounds

[2-(benzenesulfonyloxy)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl] benzenesulfonate
CID 87733781
[5-[2-[1,3-dioxo-2-[4-(trifluoromethyl)phenyl]sulfonyloxyisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl] 4-(trifluoromethyl)benzenesulfonate
CID 87581119
(5,7-dioxobenzo[d][2]benzazepin-6-yl) naphthalene-2-sulfonate
CID 118409291
[4-[(2-methylpropan-2-yl)oxy]phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 23504217
[phenyl-bis[4-(trifluoromethyl)phenyl]-λ4-sulfanyl] 4-(trifluoromethyl)benzenesulfonate
CID 87484672
[(1R)-3-hydroxy-5-oxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl] 4-(trifluoromethyl)benzenesulfonate
CID 147279326
[1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 4-(trifluoromethyl)benzenesulfonate
CID 2807897
(7-tert-butyl-1,3-dioxo-[1,4]benzodithiino[3,2-f]isoindol-2-yl) trifluoromethanesulfonate
CID 101450417
azido 4-(trifluoromethyl)benzenesulfonate
CID 151268382
[1,3,5,7-tetrahydroxy-2-[3-(trifluoromethyl)phenyl]sulfonyloxy-4,8-dihydropyrrolo[3,4-f]isoindol-6-yl] 3-(trifluoromethyl)benzenesulfonate
CID 91246693
[[6-[[4-(trifluoromethyl)phenyl]sulfonyloxyamino]cyclohexa-1,5-dien-1-yl]amino] 4-(trifluoromethyl)benzenesulfonate
CID 91432119
[4-(trifluoromethyl)phenyl]sulfonylformonitrile
CID 105495691

Frequently Asked Questions

What is the IUPAC name of [1,3,5,7-tetraoxo-2-[4-(trifluoromethyl)phenyl]sulfonyloxypyrrolo[3,4-f]isoindol-6-yl] 4-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [1,3,5,7-tetraoxo-2-[4-(trifluoromethyl)phenyl]sulfonyloxypyrrolo[3,4-f]isoindol-6-yl] 4-(trifluoromethyl)benzenesulfonate (CID 87734882) is [1,3,5,7-tetraoxo-2-[4-(trifluoromethyl)phenyl]sulfonyloxypyrrolo[3,4-f]isoindol-6-yl] 4-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [1,3,5,7-tetraoxo-2-[4-(trifluoromethyl)phenyl]sulfonyloxypyrrolo[3,4-f]isoindol-6-yl] 4-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [1,3,5,7-tetraoxo-2-[4-(trifluoromethyl)phenyl]sulfonyloxypyrrolo[3,4-f]isoindol-6-yl] 4-(trifluoromethyl)benzenesulfonate is O=c1c2cc3c(=O)n(OS(=O)(=O)c4ccc(C(F)(F)F)cc4)c(=O)c3cc2c(=O)n1OS(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [1,3,5,7-tetraoxo-2-[4-(trifluoromethyl)phenyl]sulfonyloxypyrrolo[3,4-f]isoindol-6-yl] 4-(trifluoromethyl)benzenesulfonate?
The InChIKey is RXHBGKRSHKKZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H10F6N2O10S2/c25-23(26,27)11-1-5-13(6-2-11)43(37,38)41-31-19(33)15-9-17-18(10-16(15)20(31)34)22(36)32(21(17)35)42-44(39,40)14-7-3-12(4-8-14)24(28,29)30/h1-10H.
What are the key properties of [1,3,5,7-tetraoxo-2-[4-(trifluoromethyl)phenyl]sulfonyloxypyrrolo[3,4-f]isoindol-6-yl] 4-(trifluoromethyl)benzenesulfonate?
[1,3,5,7-tetraoxo-2-[4-(trifluoromethyl)phenyl]sulfonyloxypyrrolo[3,4-f]isoindol-6-yl] 4-(trifluoromethyl)benzenesulfonate has a molecular weight of 664.47 g/mol, XLogP of 1.59, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3,5,7-tetraoxo-2-[4-(trifluoromethyl)phenyl]sulfonyloxypyrrolo[3,4-f]isoindol-6-yl] 4-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 87734882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).