[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

C22H8F10N2O10S2 — CID 90699424

IUPAC[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
SMILESO=S(=O)(On1c(O)c2c(c1O)Cc1c(c(O)n(OS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)c1O)C2)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C22H8F10N2O10S2/c23-7-9(25)13(29)17(14(30)10(7)26)45(39,40)43-33-19(35)3-1-4-6(2-5(3)21(33)37)22(38)34(20(4)36)44-46(41,42)18-15(31)11(27)8(24)12(28)16(18)32/h35-38H,1-2H2
InChIKeyYCVKQYKDUNDIME-UHFFFAOYSA-N
MW714.42 g/mol
LogP2.63
Rot. Bonds6

About [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

[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 (PubChem CID 90699424) has the molecular formula C22H8F10N2O10S2 and a molecular weight of 714.42 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID90699424
Molecular FormulaC22H8F10N2O10S2
Molecular Weight714.42 g/mol
Exact Mass713.95
IUPAC Name[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
SMILESO=S(=O)(On1c(O)c2c(c1O)Cc1c(c(O)n(OS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)c1O)C2)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C22H8F10N2O10S2/c23-7-9(25)13(29)17(14(30)10(7)26)45(39,40)43-33-19(35)3-1-4-6(2-5(3)21(33)37)22(38)34(20(4)36)44-46(41,42)18-15(31)11(27)8(24)12(28)16(18)32/h35-38H,1-2H2
InChIKeyYCVKQYKDUNDIME-UHFFFAOYSA-N
XLogP2.63
TPSA177.52 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.42
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=S(=O)(On1c(O)c2c(c1O)Cc1c(c(O)n(OS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)c1O)C2)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of [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?
The InChIKey is YCVKQYKDUNDIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H8F10N2O10S2/c23-7-9(25)13(29)17(14(30)10(7)26)45(39,40)43-33-19(35)3-1-4-6(2-5(3)21(33)37)22(38)34(20(4)36)44-46(41,42)18-15(31)11(27)8(24)12(28)16(18)32/h35-38H,1-2H2.
What are the key properties of [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?
[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 has a molecular weight of 714.42 g/mol, XLogP of 2.63, 6 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-(2,3,4,5,6-pentafluorophenyl)sulfonyloxy-4,8-dihydropyrrolo[3,4-f]isoindol-6-yl] 2,3,4,5,6-pentafluorobenzenesulfonate is sourced from PubChem (CID 90699424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).