1-[2-[2-(cyanomethyl)-3-[1-(sulfomethyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]buta-1,2,3-triene-1-sulfonic acid

C36H22N3O10S2+ — CID 59044443

About 1-[2-[2-(cyanomethyl)-3-[1-(sulfomethyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]buta-1,2,3-triene-1-sulfonic acid

1-[2-[2-(cyanomethyl)-3-[1-(sulfomethyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]buta-1,2,3-triene-1-sulfonic acid (PubChem CID 59044443) has the molecular formula C36H22N3O10S2+ and a molecular weight of 720.72 g/mol. Its IUPAC name is 1-[2-[2-(cyanomethyl)-3-[1-(sulfomethyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]buta-1,2,3-triene-1-sulfonic acid.

Molecular Properties

• Compound Name: 1-[2-[2-(cyanomethyl)-3-[1-(sulfomethyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]buta-1,2,3-triene-1-sulfonic acid
• PubChem CID: 59044443
• Molecular Formula: C36H22N3O10S2+
• Molecular Weight: 720.72 g/mol
• Exact Mass: 720.07
• IUPAC Name: 1-[2-[2-(cyanomethyl)-3-[1-(sulfomethyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]buta-1,2,3-triene-1-sulfonic acid
• SMILES: C=C=C=C(N1C(=CC(=Cc2oc3cc4c(cc3[n+]2CS(=O)(=O)O)oc2ccccc24)CC#N)Oc2cc3c(cc21)oc1ccccc13)S(=O)(=O)O
• InChI: InChI=1S/C36H21N3O10S2/c1-2-7-36(51(43,44)45)39-27-19-31-25(23-9-4-6-11-29(23)47-31)17-33(27)49-35(39)15-21(12-13-37)14-34-38(20-50(40,41)42)26-18-30-24(16-32(26)48-34)22-8-3-5-10-28(22)46-30/h3-6,8-11,14-19H,1,12,20H2,(H-,40,41,42,43,44,45)/p+1
• InChIKey: VXGDOZYRCZQQNI-UHFFFAOYSA-O
• XLogP: 7.07
• TPSA: 188.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.72
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(cyanomethyl)-3-[1-(sulfomethyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]buta-1,2,3-triene-1-sulfonic acid?

The IUPAC name of 1-[2-[2-(cyanomethyl)-3-[1-(sulfomethyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]buta-1,2,3-triene-1-sulfonic acid (CID 59044443) is 1-[2-[2-(cyanomethyl)-3-[1-(sulfomethyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]buta-1,2,3-triene-1-sulfonic acid.

What is the SMILES notation for 1-[2-[2-(cyanomethyl)-3-[1-(sulfomethyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]buta-1,2,3-triene-1-sulfonic acid?

The canonical SMILES for 1-[2-[2-(cyanomethyl)-3-[1-(sulfomethyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]buta-1,2,3-triene-1-sulfonic acid is C=C=C=C(N1C(=CC(=Cc2oc3cc4c(cc3[n+]2CS(=O)(=O)O)oc2ccccc24)CC#N)Oc2cc3c(cc21)oc1ccccc13)S(=O)(=O)O.

What is the InChIKey of 1-[2-[2-(cyanomethyl)-3-[1-(sulfomethyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]buta-1,2,3-triene-1-sulfonic acid?

The InChIKey is VXGDOZYRCZQQNI-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H21N3O10S2/c1-2-7-36(51(43,44)45)39-27-19-31-25(23-9-4-6-11-29(23)47-31)17-33(27)49-35(39)15-21(12-13-37)14-34-38(20-50(40,41)42)26-18-30-24(16-32(26)48-34)22-8-3-5-10-28(22)46-30/h3-6,8-11,14-19H,1,12,20H2,(H-,40,41,42,43,44,45)/p+1.

What are the key properties of 1-[2-[2-(cyanomethyl)-3-[1-(sulfomethyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]buta-1,2,3-triene-1-sulfonic acid?

1-[2-[2-(cyanomethyl)-3-[1-(sulfomethyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]buta-1,2,3-triene-1-sulfonic acid has a molecular weight of 720.72 g/mol, XLogP of 7.07, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-(cyanomethyl)-3-[1-(sulfomethyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]buta-1,2,3-triene-1-sulfonic acid is sourced from PubChem (CID 59044443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).