3-[5-phenyl-2-[[5-phenyl-3-(3-sulfinooxypropyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate

C33H30N2O8S2 — CID 59898198

About 3-[5-phenyl-2-[[5-phenyl-3-(3-sulfinooxypropyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate

3-[5-phenyl-2-[[5-phenyl-3-(3-sulfinooxypropyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate (PubChem CID 59898198) has the molecular formula C33H30N2O8S2 and a molecular weight of 646.74 g/mol. Its IUPAC name is 3-[5-phenyl-2-[[5-phenyl-3-(3-sulfinooxypropyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[5-phenyl-2-[[5-phenyl-3-(3-sulfinooxypropyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate
• PubChem CID: 59898198
• Molecular Formula: C33H30N2O8S2
• Molecular Weight: 646.74 g/mol
• Exact Mass: 646.14
• IUPAC Name: 3-[5-phenyl-2-[[5-phenyl-3-(3-sulfinooxypropyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate
• SMILES: O=S(O)OCCCN1C(=Cc2oc3ccc(-c4ccccc4)cc3[n+]2CCCS(=O)(=O)[O-])Oc2ccc(-c3ccccc3)cc21
• InChI: InChI=1S/C33H30N2O8S2/c36-44(37)41-19-7-17-34-28-21-26(24-9-3-1-4-10-24)13-15-30(28)42-32(34)23-33-35(18-8-20-45(38,39)40)29-22-27(14-16-31(29)43-33)25-11-5-2-6-12-25/h1-6,9-16,21-23H,7-8,17-20H2,(H-,36,37,38,39,40)
• InChIKey: IVBZERGHYTWTHN-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 133.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.74
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-phenyl-2-[[5-phenyl-3-(3-sulfinooxypropyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate?

The IUPAC name of 3-[5-phenyl-2-[[5-phenyl-3-(3-sulfinooxypropyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate (CID 59898198) is 3-[5-phenyl-2-[[5-phenyl-3-(3-sulfinooxypropyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[5-phenyl-2-[[5-phenyl-3-(3-sulfinooxypropyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate?

The canonical SMILES for 3-[5-phenyl-2-[[5-phenyl-3-(3-sulfinooxypropyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate is O=S(O)OCCCN1C(=Cc2oc3ccc(-c4ccccc4)cc3[n+]2CCCS(=O)(=O)[O-])Oc2ccc(-c3ccccc3)cc21.

What is the InChIKey of 3-[5-phenyl-2-[[5-phenyl-3-(3-sulfinooxypropyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate?

The InChIKey is IVBZERGHYTWTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N2O8S2/c36-44(37)41-19-7-17-34-28-21-26(24-9-3-1-4-10-24)13-15-30(28)42-32(34)23-33-35(18-8-20-45(38,39)40)29-22-27(14-16-31(29)43-33)25-11-5-2-6-12-25/h1-6,9-16,21-23H,7-8,17-20H2,(H-,36,37,38,39,40).

What are the key properties of 3-[5-phenyl-2-[[5-phenyl-3-(3-sulfinooxypropyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate?

3-[5-phenyl-2-[[5-phenyl-3-(3-sulfinooxypropyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate has a molecular weight of 646.74 g/mol, XLogP of 5.73, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-phenyl-2-[[5-phenyl-3-(3-sulfinooxypropyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate is sourced from PubChem (CID 59898198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).