[(6-formyl-2-hydroxy-1,3-dioxoisoindole-5-carbonyl)-methylamino] 4-[4-(6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)oxysulfanylphenoxy]benzenesulfinate

C33H18N4O14S2 — CID 143852336

IUPAC[(6-formyl-2-hydroxy-1,3-dioxoisoindole-5-carbonyl)-methylamino] 4-[4-(6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)oxysulfanylphenoxy]benzenesulfinate
SMILESCN(OS(=O)c1ccc(Oc2ccc(SOn3c(=O)c4cc5c(=O)n(O)c(=O)c5cc4c3=O)cc2)cc1)C(=O)c1cc2c(cc1C=O)C(=O)N(O)C2=O
InChIInChI=1S/C33H18N4O14S2/c1-34(27(39)20-11-22-21(10-15(20)14-38)28(40)35(46)29(22)41)51-53(48)19-8-4-17(5-9-19)49-16-2-6-18(7-3-16)52-50-37-32(44)25-12-23-24(13-26(25)33(37)45)31(43)36(47)30(23)42/h2-14,46-47H,1H3
InChIKeyLKRRUJWFVBBSJR-UHFFFAOYSA-N
MW758.66 g/mol
LogP1.60
Rot. Bonds10

About [(6-formyl-2-hydroxy-1,3-dioxoisoindole-5-carbonyl)-methylamino] 4-[4-(6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)oxysulfanylphenoxy]benzenesulfinate

[(6-formyl-2-hydroxy-1,3-dioxoisoindole-5-carbonyl)-methylamino] 4-[4-(6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)oxysulfanylphenoxy]benzenesulfinate (PubChem CID 143852336) has the molecular formula C33H18N4O14S2 and a molecular weight of 758.66 g/mol. Its IUPAC name is [(6-formyl-2-hydroxy-1,3-dioxoisoindole-5-carbonyl)-methylamino] 4-[4-(6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)oxysulfanylphenoxy]benzenesulfinate.

Molecular Properties

Compound Name[(6-formyl-2-hydroxy-1,3-dioxoisoindole-5-carbonyl)-methylamino] 4-[4-(6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)oxysulfanylphenoxy]benzenesulfinate
PubChem CID143852336
Molecular FormulaC33H18N4O14S2
Molecular Weight758.66 g/mol
Exact Mass758.03
IUPAC Name[(6-formyl-2-hydroxy-1,3-dioxoisoindole-5-carbonyl)-methylamino] 4-[4-(6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)oxysulfanylphenoxy]benzenesulfinate
SMILESCN(OS(=O)c1ccc(Oc2ccc(SOn3c(=O)c4cc5c(=O)n(O)c(=O)c5cc4c3=O)cc2)cc1)C(=O)c1cc2c(cc1C=O)C(=O)N(O)C2=O
InChIInChI=1S/C33H18N4O14S2/c1-34(27(39)20-11-22-21(10-15(20)14-38)28(40)35(46)29(22)41)51-53(48)19-8-4-17(5-9-19)49-16-2-6-18(7-3-16)52-50-37-32(44)25-12-23-24(13-26(25)33(37)45)31(43)36(47)30(23)42/h2-14,46-47H,1H3
InChIKeyLKRRUJWFVBBSJR-UHFFFAOYSA-N
XLogP1.60
TPSA238.12 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.66
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(6-formyl-2-hydroxy-1,3-dioxoisoindole-5-carbonyl)-methylamino] 4-[4-(6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)oxysulfanylphenoxy]benzenesulfinate?
The IUPAC name of [(6-formyl-2-hydroxy-1,3-dioxoisoindole-5-carbonyl)-methylamino] 4-[4-(6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)oxysulfanylphenoxy]benzenesulfinate (CID 143852336) is [(6-formyl-2-hydroxy-1,3-dioxoisoindole-5-carbonyl)-methylamino] 4-[4-(6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)oxysulfanylphenoxy]benzenesulfinate.
What is the SMILES notation for [(6-formyl-2-hydroxy-1,3-dioxoisoindole-5-carbonyl)-methylamino] 4-[4-(6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)oxysulfanylphenoxy]benzenesulfinate?
The canonical SMILES for [(6-formyl-2-hydroxy-1,3-dioxoisoindole-5-carbonyl)-methylamino] 4-[4-(6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)oxysulfanylphenoxy]benzenesulfinate is CN(OS(=O)c1ccc(Oc2ccc(SOn3c(=O)c4cc5c(=O)n(O)c(=O)c5cc4c3=O)cc2)cc1)C(=O)c1cc2c(cc1C=O)C(=O)N(O)C2=O.
What is the InChIKey of [(6-formyl-2-hydroxy-1,3-dioxoisoindole-5-carbonyl)-methylamino] 4-[4-(6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)oxysulfanylphenoxy]benzenesulfinate?
The InChIKey is LKRRUJWFVBBSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H18N4O14S2/c1-34(27(39)20-11-22-21(10-15(20)14-38)28(40)35(46)29(22)41)51-53(48)19-8-4-17(5-9-19)49-16-2-6-18(7-3-16)52-50-37-32(44)25-12-23-24(13-26(25)33(37)45)31(43)36(47)30(23)42/h2-14,46-47H,1H3.
What are the key properties of [(6-formyl-2-hydroxy-1,3-dioxoisoindole-5-carbonyl)-methylamino] 4-[4-(6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)oxysulfanylphenoxy]benzenesulfinate?
[(6-formyl-2-hydroxy-1,3-dioxoisoindole-5-carbonyl)-methylamino] 4-[4-(6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)oxysulfanylphenoxy]benzenesulfinate has a molecular weight of 758.66 g/mol, XLogP of 1.60, 10 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(6-formyl-2-hydroxy-1,3-dioxoisoindole-5-carbonyl)-methylamino] 4-[4-(6-hydroxy-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)oxysulfanylphenoxy]benzenesulfinate is sourced from PubChem (CID 143852336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).