1-[2-[2-[[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]buta-1,2,3-triene-1-sulfonic acid

C36H27N2O9S2+ — CID 59044413

About 1-[2-[2-[[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]buta-1,2,3-triene-1-sulfonic acid

1-[2-[2-[[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]buta-1,2,3-triene-1-sulfonic acid (PubChem CID 59044413) has the molecular formula C36H27N2O9S2+ and a molecular weight of 695.75 g/mol. Its IUPAC name is 1-[2-[2-[[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-[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-[[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]buta-1,2,3-triene-1-sulfonic acid
• PubChem CID: 59044413
• Molecular Formula: C36H27N2O9S2+
• Molecular Weight: 695.75 g/mol
• Exact Mass: 695.12
• IUPAC Name: 1-[2-[2-[[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-[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(=Cc2oc3ccc(-c4ccccc4)cc3[n+]2CS(=O)(=O)O)CC)Oc2cc3c(cc21)oc1ccccc13)S(=O)(=O)O
• InChI: InChI=1S/C36H26N2O9S2/c1-3-10-36(49(42,43)44)38-29-21-32-27(26-13-8-9-14-30(26)45-32)20-33(29)47-35(38)18-23(4-2)17-34-37(22-48(39,40)41)28-19-25(15-16-31(28)46-34)24-11-6-5-7-12-24/h5-9,11-21H,1,4,22H2,2H3,(H-,39,40,41,42,43,44)/p+1
• InChIKey: BFHJFUKIOGZFCP-UHFFFAOYSA-O
• XLogP: 7.34
• TPSA: 151.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.75
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-[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-[[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]buta-1,2,3-triene-1-sulfonic acid (CID 59044413) is 1-[2-[2-[[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-[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-[[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-[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-[[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-[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(=Cc2oc3ccc(-c4ccccc4)cc3[n+]2CS(=O)(=O)O)CC)Oc2cc3c(cc21)oc1ccccc13)S(=O)(=O)O.

What is the InChIKey of 1-[2-[2-[[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]buta-1,2,3-triene-1-sulfonic acid?

The InChIKey is BFHJFUKIOGZFCP-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H26N2O9S2/c1-3-10-36(49(42,43)44)38-29-21-32-27(26-13-8-9-14-30(26)45-32)20-33(29)47-35(38)18-23(4-2)17-34-37(22-48(39,40)41)28-19-25(15-16-31(28)46-34)24-11-6-5-7-12-24/h5-9,11-21H,1,4,22H2,2H3,(H-,39,40,41,42,43,44)/p+1.

What are the key properties of 1-[2-[2-[[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]buta-1,2,3-triene-1-sulfonic acid?

1-[2-[2-[[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]buta-1,2,3-triene-1-sulfonic acid has a molecular weight of 695.75 g/mol, XLogP of 7.34, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]buta-1,2,3-triene-1-sulfonic acid is sourced from PubChem (CID 59044413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).