2-(2-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl)-4-[3-(2-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl)-4-sulfophenoxy]benzenesulfonic acid

C32H14N4O17S2 — CID 87314832

IUPAC2-(2-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl)-4-[3-(2-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl)-4-sulfophenoxy]benzenesulfonic acid
SMILESO=c1c2cc3c(=O)n(-c4cc(Oc5ccc(S(=O)(=O)O)c(-n6c(=O)c7cc8c(=O)n(O)c(=O)c8cc7c6=O)c5)ccc4S(=O)(=O)O)c(=O)c3cc2c(=O)n1O
InChIInChI=1S/C32H14N4O17S2/c37-25-13-7-17-18(30(42)35(45)29(17)41)8-14(13)26(38)33(25)21-5-11(1-3-23(21)54(47,48)49)53-12-2-4-24(55(50,51)52)22(6-12)34-27(39)15-9-19-20(10-16(15)28(34)40)32(44)36(46)31(19)43/h1-10,45-46H,(H,47,48,49)(H,50,51,52)
InChIKeyXMZOSRQVAYTRPM-UHFFFAOYSA-N
MW790.61 g/mol
LogP-1.12
Rot. Bonds6

About 2-(2-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl)-4-[3-(2-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl)-4-sulfophenoxy]benzenesulfonic acid

2-(2-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl)-4-[3-(2-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl)-4-sulfophenoxy]benzenesulfonic acid (PubChem CID 87314832) has the molecular formula C32H14N4O17S2 and a molecular weight of 790.61 g/mol. Its IUPAC name is 2-(2-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl)-4-[3-(2-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl)-4-sulfophenoxy]benzenesulfonic acid.

Molecular Properties

Compound Name2-(2-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl)-4-[3-(2-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl)-4-sulfophenoxy]benzenesulfonic acid
PubChem CID87314832
Molecular FormulaC32H14N4O17S2
Molecular Weight790.61 g/mol
Exact Mass789.98
IUPAC Name2-(2-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl)-4-[3-(2-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl)-4-sulfophenoxy]benzenesulfonic acid
SMILESO=c1c2cc3c(=O)n(-c4cc(Oc5ccc(S(=O)(=O)O)c(-n6c(=O)c7cc8c(=O)n(O)c(=O)c8cc7c6=O)c5)ccc4S(=O)(=O)O)c(=O)c3cc2c(=O)n1O
InChIInChI=1S/C32H14N4O17S2/c37-25-13-7-17-18(30(42)35(45)29(17)41)8-14(13)26(38)33(25)21-5-11(1-3-23(21)54(47,48)49)53-12-2-4-24(55(50,51)52)22(6-12)34-27(39)15-9-19-20(10-16(15)28(34)40)32(44)36(46)31(19)43/h1-10,45-46H,(H,47,48,49)(H,50,51,52)
InChIKeyXMZOSRQVAYTRPM-UHFFFAOYSA-N
XLogP-1.12
TPSA314.71 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.61
LogP ≤ 5-1.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl)-4-[3-(2-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl)-4-sulfophenoxy]benzenesulfonic acid?
The IUPAC name of 2-(2-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl)-4-[3-(2-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl)-4-sulfophenoxy]benzenesulfonic acid (CID 87314832) is 2-(2-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl)-4-[3-(2-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl)-4-sulfophenoxy]benzenesulfonic acid.
What is the SMILES notation for 2-(2-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl)-4-[3-(2-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl)-4-sulfophenoxy]benzenesulfonic acid?
The canonical SMILES for 2-(2-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl)-4-[3-(2-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl)-4-sulfophenoxy]benzenesulfonic acid is O=c1c2cc3c(=O)n(-c4cc(Oc5ccc(S(=O)(=O)O)c(-n6c(=O)c7cc8c(=O)n(O)c(=O)c8cc7c6=O)c5)ccc4S(=O)(=O)O)c(=O)c3cc2c(=O)n1O.
What is the InChIKey of 2-(2-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl)-4-[3-(2-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl)-4-sulfophenoxy]benzenesulfonic acid?
The InChIKey is XMZOSRQVAYTRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H14N4O17S2/c37-25-13-7-17-18(30(42)35(45)29(17)41)8-14(13)26(38)33(25)21-5-11(1-3-23(21)54(47,48)49)53-12-2-4-24(55(50,51)52)22(6-12)34-27(39)15-9-19-20(10-16(15)28(34)40)32(44)36(46)31(19)43/h1-10,45-46H,(H,47,48,49)(H,50,51,52).
What are the key properties of 2-(2-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl)-4-[3-(2-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl)-4-sulfophenoxy]benzenesulfonic acid?
2-(2-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl)-4-[3-(2-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl)-4-sulfophenoxy]benzenesulfonic acid has a molecular weight of 790.61 g/mol, XLogP of -1.12, 6 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl)-4-[3-(2-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl)-4-sulfophenoxy]benzenesulfonic acid is sourced from PubChem (CID 87314832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).