[1,3,5,7-tetrahydroxy-2-(trifluoromethylsulfonyloxy)-4,8-dihydropyrrolo[3,4-f]isoindol-6-yl] trifluoromethanesulfonate

C12H8F6N2O10S2 — CID 91374278

IUPAC[1,3,5,7-tetrahydroxy-2-(trifluoromethylsulfonyloxy)-4,8-dihydropyrrolo[3,4-f]isoindol-6-yl] trifluoromethanesulfonate
SMILESO=S(=O)(On1c(O)c2c(c1O)Cc1c(c(O)n(OS(=O)(=O)C(F)(F)F)c1O)C2)C(F)(F)F
InChIInChI=1S/C12H8F6N2O10S2/c13-11(14,15)31(25,26)29-19-7(21)3-1-4-6(2-5(3)9(19)23)10(24)20(8(4)22)30-32(27,28)12(16,17)18/h21-24H,1-2H2
InChIKeyITJKNMZFSMUGST-UHFFFAOYSA-N
MW518.32 g/mol
LogP0.16
Rot. Bonds4

About [1,3,5,7-tetrahydroxy-2-(trifluoromethylsulfonyloxy)-4,8-dihydropyrrolo[3,4-f]isoindol-6-yl] trifluoromethanesulfonate

[1,3,5,7-tetrahydroxy-2-(trifluoromethylsulfonyloxy)-4,8-dihydropyrrolo[3,4-f]isoindol-6-yl] trifluoromethanesulfonate (PubChem CID 91374278) has the molecular formula C12H8F6N2O10S2 and a molecular weight of 518.32 g/mol. Its IUPAC name is [1,3,5,7-tetrahydroxy-2-(trifluoromethylsulfonyloxy)-4,8-dihydropyrrolo[3,4-f]isoindol-6-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1,3,5,7-tetrahydroxy-2-(trifluoromethylsulfonyloxy)-4,8-dihydropyrrolo[3,4-f]isoindol-6-yl] trifluoromethanesulfonate
PubChem CID91374278
Molecular FormulaC12H8F6N2O10S2
Molecular Weight518.32 g/mol
Exact Mass517.95
IUPAC Name[1,3,5,7-tetrahydroxy-2-(trifluoromethylsulfonyloxy)-4,8-dihydropyrrolo[3,4-f]isoindol-6-yl] trifluoromethanesulfonate
SMILESO=S(=O)(On1c(O)c2c(c1O)Cc1c(c(O)n(OS(=O)(=O)C(F)(F)F)c1O)C2)C(F)(F)F
InChIInChI=1S/C12H8F6N2O10S2/c13-11(14,15)31(25,26)29-19-7(21)3-1-4-6(2-5(3)9(19)23)10(24)20(8(4)22)30-32(27,28)12(16,17)18/h21-24H,1-2H2
InChIKeyITJKNMZFSMUGST-UHFFFAOYSA-N
XLogP0.16
TPSA177.52 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.32
LogP ≤ 50.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

(1,3-Dihydroxy-4,5,5a,7a-tetrahydrocyclobuta[e]isoindol-2-yl) trifluoromethanesulfonate
CID 54471514
[1,3,5,7-Tetrahydroxy-2-(2,3,4,5,6-pentafluorophenyl)sulfonyloxy-4,8-dihydropyrrolo[3,4-f]isoindol-6-yl] 2,3,4,5,6-pentafluorobenzenesulfonate
CID 90699424
(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl) 1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate
CID 90800565
[3,5,9,11-Tetrahydroxy-10-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 90828968
[1,3,5,7-Tetrahydroxy-2-(2,2,2-trifluoroethylsulfonyloxy)-4,8-dihydropyrrolo[3,4-f]isoindol-6-yl] 2,2,2-trifluoroethanesulfonate
CID 90841167
[10-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctylsulfonyloxy)-3,5,9,11-tetrahydroxy-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl] 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 91045756
(10,12-Dihydroxy-4-oxa-11-azatetracyclo[7.3.0.02,6.03,5]dodeca-1(12),9-dien-11-yl) trifluoromethanesulfonate
CID 91256428
[3,5,9,11-Tetrahydroxy-10-(2,2,2-trifluoroethylsulfonyloxy)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl] 2,2,2-trifluoroethanesulfonate
CID 91376668
[3,5,9,11-Tetrahydroxy-10-(trifluoromethylsulfonyloxy)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl] trifluoromethanesulfonate
CID 91386140
(3,5,9,10,11-Pentahydroxy-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaen-4-yl) 1,2,2-trifluoro-4-hydroxybutane-1-sulfonate
CID 123804781
(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl) trifluoromethanesulfonate
CID 123837008
[1,3,5,7-Tetrahydroxy-2-(trichloromethylsulfonyloxy)-4,8-dihydropyrrolo[3,4-f]isoindol-6-yl] trichloromethanesulfonate
CID 90722906

Frequently Asked Questions

What is the IUPAC name of [1,3,5,7-tetrahydroxy-2-(trifluoromethylsulfonyloxy)-4,8-dihydropyrrolo[3,4-f]isoindol-6-yl] trifluoromethanesulfonate?
The IUPAC name of [1,3,5,7-tetrahydroxy-2-(trifluoromethylsulfonyloxy)-4,8-dihydropyrrolo[3,4-f]isoindol-6-yl] trifluoromethanesulfonate (CID 91374278) is [1,3,5,7-tetrahydroxy-2-(trifluoromethylsulfonyloxy)-4,8-dihydropyrrolo[3,4-f]isoindol-6-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1,3,5,7-tetrahydroxy-2-(trifluoromethylsulfonyloxy)-4,8-dihydropyrrolo[3,4-f]isoindol-6-yl] trifluoromethanesulfonate?
The canonical SMILES for [1,3,5,7-tetrahydroxy-2-(trifluoromethylsulfonyloxy)-4,8-dihydropyrrolo[3,4-f]isoindol-6-yl] trifluoromethanesulfonate is O=S(=O)(On1c(O)c2c(c1O)Cc1c(c(O)n(OS(=O)(=O)C(F)(F)F)c1O)C2)C(F)(F)F.
What is the InChIKey of [1,3,5,7-tetrahydroxy-2-(trifluoromethylsulfonyloxy)-4,8-dihydropyrrolo[3,4-f]isoindol-6-yl] trifluoromethanesulfonate?
The InChIKey is ITJKNMZFSMUGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F6N2O10S2/c13-11(14,15)31(25,26)29-19-7(21)3-1-4-6(2-5(3)9(19)23)10(24)20(8(4)22)30-32(27,28)12(16,17)18/h21-24H,1-2H2.
What are the key properties of [1,3,5,7-tetrahydroxy-2-(trifluoromethylsulfonyloxy)-4,8-dihydropyrrolo[3,4-f]isoindol-6-yl] trifluoromethanesulfonate?
[1,3,5,7-tetrahydroxy-2-(trifluoromethylsulfonyloxy)-4,8-dihydropyrrolo[3,4-f]isoindol-6-yl] trifluoromethanesulfonate has a molecular weight of 518.32 g/mol, XLogP of 0.16, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3,5,7-tetrahydroxy-2-(trifluoromethylsulfonyloxy)-4,8-dihydropyrrolo[3,4-f]isoindol-6-yl] trifluoromethanesulfonate is sourced from PubChem (CID 91374278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).