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

C12H8Cl6N2O10S2 — CID 90722906

IUPAC[1,3,5,7-tetrahydroxy-2-(trichloromethylsulfonyloxy)-4,8-dihydropyrrolo[3,4-f]isoindol-6-yl] trichloromethanesulfonate
SMILESO=S(=O)(On1c(O)c2c(c1O)Cc1c(c(O)n(OS(=O)(=O)C(Cl)(Cl)Cl)c1O)C2)C(Cl)(Cl)Cl
InChIInChI=1S/C12H8Cl6N2O10S2/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
InChIKeyUMUUKXQAOOMDOS-UHFFFAOYSA-N
MW617.05 g/mol
LogP1.78
Rot. Bonds4

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

[1,3,5,7-tetrahydroxy-2-(trichloromethylsulfonyloxy)-4,8-dihydropyrrolo[3,4-f]isoindol-6-yl] trichloromethanesulfonate (PubChem CID 90722906) has the molecular formula C12H8Cl6N2O10S2 and a molecular weight of 617.05 g/mol. Its IUPAC name is [1,3,5,7-tetrahydroxy-2-(trichloromethylsulfonyloxy)-4,8-dihydropyrrolo[3,4-f]isoindol-6-yl] trichloromethanesulfonate.

Molecular Properties

Compound Name[1,3,5,7-tetrahydroxy-2-(trichloromethylsulfonyloxy)-4,8-dihydropyrrolo[3,4-f]isoindol-6-yl] trichloromethanesulfonate
PubChem CID90722906
Molecular FormulaC12H8Cl6N2O10S2
Molecular Weight617.05 g/mol
Exact Mass613.78
IUPAC Name[1,3,5,7-tetrahydroxy-2-(trichloromethylsulfonyloxy)-4,8-dihydropyrrolo[3,4-f]isoindol-6-yl] trichloromethanesulfonate
SMILESO=S(=O)(On1c(O)c2c(c1O)Cc1c(c(O)n(OS(=O)(=O)C(Cl)(Cl)Cl)c1O)C2)C(Cl)(Cl)Cl
InChIInChI=1S/C12H8Cl6N2O10S2/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
InChIKeyUMUUKXQAOOMDOS-UHFFFAOYSA-N
XLogP1.78
TPSA177.52 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.05
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1,3,5,7-tetrahydroxy-2-(trichloromethylsulfonyloxy)-4,8-dihydropyrrolo[3,4-f]isoindol-6-yl] trichloromethanesulfonate?
The IUPAC name of [1,3,5,7-tetrahydroxy-2-(trichloromethylsulfonyloxy)-4,8-dihydropyrrolo[3,4-f]isoindol-6-yl] trichloromethanesulfonate (CID 90722906) is [1,3,5,7-tetrahydroxy-2-(trichloromethylsulfonyloxy)-4,8-dihydropyrrolo[3,4-f]isoindol-6-yl] trichloromethanesulfonate.
What is the SMILES notation for [1,3,5,7-tetrahydroxy-2-(trichloromethylsulfonyloxy)-4,8-dihydropyrrolo[3,4-f]isoindol-6-yl] trichloromethanesulfonate?
The canonical SMILES for [1,3,5,7-tetrahydroxy-2-(trichloromethylsulfonyloxy)-4,8-dihydropyrrolo[3,4-f]isoindol-6-yl] trichloromethanesulfonate is O=S(=O)(On1c(O)c2c(c1O)Cc1c(c(O)n(OS(=O)(=O)C(Cl)(Cl)Cl)c1O)C2)C(Cl)(Cl)Cl.
What is the InChIKey of [1,3,5,7-tetrahydroxy-2-(trichloromethylsulfonyloxy)-4,8-dihydropyrrolo[3,4-f]isoindol-6-yl] trichloromethanesulfonate?
The InChIKey is UMUUKXQAOOMDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl6N2O10S2/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-(trichloromethylsulfonyloxy)-4,8-dihydropyrrolo[3,4-f]isoindol-6-yl] trichloromethanesulfonate?
[1,3,5,7-tetrahydroxy-2-(trichloromethylsulfonyloxy)-4,8-dihydropyrrolo[3,4-f]isoindol-6-yl] trichloromethanesulfonate has a molecular weight of 617.05 g/mol, XLogP of 1.78, 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-(trichloromethylsulfonyloxy)-4,8-dihydropyrrolo[3,4-f]isoindol-6-yl] trichloromethanesulfonate is sourced from PubChem (CID 90722906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).