(6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl) 2,3,5,6-tetrafluoro-4-hydroxybenzenesulfonate

C16H4F4N2O9S — CID 58282154

IUPAC(6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl) 2,3,5,6-tetrafluoro-4-hydroxybenzenesulfonate
SMILESO=c1c2cc3c(=O)n(OS(=O)(=O)c4c(F)c(F)c(O)c(F)c4F)c(=O)c3cc2c(=O)n1O
InChIInChI=1S/C16H4F4N2O9S/c17-7-9(19)12(10(20)8(18)11(7)23)32(29,30)31-22-15(26)5-1-3-4(2-6(5)16(22)27)14(25)21(28)13(3)24/h1-2,23,28H
InChIKeyAYMSLTWEGVBKCI-UHFFFAOYSA-N
MW476.27 g/mol
LogP-0.77
Rot. Bonds3

About (6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl) 2,3,5,6-tetrafluoro-4-hydroxybenzenesulfonate

(6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl) 2,3,5,6-tetrafluoro-4-hydroxybenzenesulfonate (PubChem CID 58282154) has the molecular formula C16H4F4N2O9S and a molecular weight of 476.27 g/mol. Its IUPAC name is (6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl) 2,3,5,6-tetrafluoro-4-hydroxybenzenesulfonate.

Molecular Properties

Compound Name(6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl) 2,3,5,6-tetrafluoro-4-hydroxybenzenesulfonate
PubChem CID58282154
Molecular FormulaC16H4F4N2O9S
Molecular Weight476.27 g/mol
Exact Mass475.96
IUPAC Name(6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl) 2,3,5,6-tetrafluoro-4-hydroxybenzenesulfonate
SMILESO=c1c2cc3c(=O)n(OS(=O)(=O)c4c(F)c(F)c(O)c(F)c4F)c(=O)c3cc2c(=O)n1O
InChIInChI=1S/C16H4F4N2O9S/c17-7-9(19)12(10(20)8(18)11(7)23)32(29,30)31-22-15(26)5-1-3-4(2-6(5)16(22)27)14(25)21(28)13(3)24/h1-2,23,28H
InChIKeyAYMSLTWEGVBKCI-UHFFFAOYSA-N
XLogP-0.77
TPSA161.97 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.27
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl) 2,3,5,6-tetrafluoro-4-hydroxybenzenesulfonate?
The IUPAC name of (6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl) 2,3,5,6-tetrafluoro-4-hydroxybenzenesulfonate (CID 58282154) is (6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl) 2,3,5,6-tetrafluoro-4-hydroxybenzenesulfonate.
What is the SMILES notation for (6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl) 2,3,5,6-tetrafluoro-4-hydroxybenzenesulfonate?
The canonical SMILES for (6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl) 2,3,5,6-tetrafluoro-4-hydroxybenzenesulfonate is O=c1c2cc3c(=O)n(OS(=O)(=O)c4c(F)c(F)c(O)c(F)c4F)c(=O)c3cc2c(=O)n1O.
What is the InChIKey of (6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl) 2,3,5,6-tetrafluoro-4-hydroxybenzenesulfonate?
The InChIKey is AYMSLTWEGVBKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H4F4N2O9S/c17-7-9(19)12(10(20)8(18)11(7)23)32(29,30)31-22-15(26)5-1-3-4(2-6(5)16(22)27)14(25)21(28)13(3)24/h1-2,23,28H.
What are the key properties of (6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl) 2,3,5,6-tetrafluoro-4-hydroxybenzenesulfonate?
(6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl) 2,3,5,6-tetrafluoro-4-hydroxybenzenesulfonate has a molecular weight of 476.27 g/mol, XLogP of -0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl) 2,3,5,6-tetrafluoro-4-hydroxybenzenesulfonate is sourced from PubChem (CID 58282154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).