4-[2-[[5-methoxy-3-(4-sulfanyloxyperoxybutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonic acid

C30H33N2O9S2+ — CID 74008018

About 4-[2-[[5-methoxy-3-(4-sulfanyloxyperoxybutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonic acid

4-[2-[[5-methoxy-3-(4-sulfanyloxyperoxybutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonic acid (PubChem CID 74008018) has the molecular formula C30H33N2O9S2+ and a molecular weight of 629.73 g/mol. Its IUPAC name is 4-[2-[[5-methoxy-3-(4-sulfanyloxyperoxybutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[2-[[5-methoxy-3-(4-sulfanyloxyperoxybutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonic acid
• PubChem CID: 74008018
• Molecular Formula: C30H33N2O9S2+
• Molecular Weight: 629.73 g/mol
• Exact Mass: 629.16
• IUPAC Name: 4-[2-[[5-methoxy-3-(4-sulfanyloxyperoxybutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonic acid
• SMILES: COc1ccc2oc(C=C3Oc4ccc(-c5ccccc5)cc4N3CCCCS(=O)(=O)O)[n+](CCCCOOOS)c2c1
• InChI: InChI=1S/C30H32N2O9S2/c1-36-24-12-14-28-26(20-24)32(15-5-7-17-37-40-41-42)30(39-28)21-29-31(16-6-8-18-43(33,34)35)25-19-23(11-13-27(25)38-29)22-9-3-2-4-10-22/h2-4,9-14,19-21H,5-8,15-18H2,1H3,(H-,33,34,35,42)/p+1
• InChIKey: LIVRBKVVPGOSFY-UHFFFAOYSA-O
• XLogP: 5.77
• TPSA: 120.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.73
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[5-methoxy-3-(4-sulfanyloxyperoxybutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[2-[[5-methoxy-3-(4-sulfanyloxyperoxybutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonic acid (CID 74008018) is 4-[2-[[5-methoxy-3-(4-sulfanyloxyperoxybutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[2-[[5-methoxy-3-(4-sulfanyloxyperoxybutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonic acid?

The canonical SMILES for 4-[2-[[5-methoxy-3-(4-sulfanyloxyperoxybutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonic acid is COc1ccc2oc(C=C3Oc4ccc(-c5ccccc5)cc4N3CCCCS(=O)(=O)O)[n+](CCCCOOOS)c2c1.

What is the InChIKey of 4-[2-[[5-methoxy-3-(4-sulfanyloxyperoxybutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonic acid?

The InChIKey is LIVRBKVVPGOSFY-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H32N2O9S2/c1-36-24-12-14-28-26(20-24)32(15-5-7-17-37-40-41-42)30(39-28)21-29-31(16-6-8-18-43(33,34)35)25-19-23(11-13-27(25)38-29)22-9-3-2-4-10-22/h2-4,9-14,19-21H,5-8,15-18H2,1H3,(H-,33,34,35,42)/p+1.

What are the key properties of 4-[2-[[5-methoxy-3-(4-sulfanyloxyperoxybutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonic acid?

4-[2-[[5-methoxy-3-(4-sulfanyloxyperoxybutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonic acid has a molecular weight of 629.73 g/mol, XLogP of 5.77, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[5-methoxy-3-(4-sulfanyloxyperoxybutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonic acid is sourced from PubChem (CID 74008018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).