5-(1,3-benzoxazol-2-yl)-2-[2-[4-(1,3-benzoxazol-2-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid

C28H18N2O8S2 — CID 157169382

About 5-(1,3-benzoxazol-2-yl)-2-[2-[4-(1,3-benzoxazol-2-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid

5-(1,3-benzoxazol-2-yl)-2-[2-[4-(1,3-benzoxazol-2-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid (PubChem CID 157169382) has the molecular formula C28H18N2O8S2 and a molecular weight of 574.59 g/mol. Its IUPAC name is 5-(1,3-benzoxazol-2-yl)-2-[2-[4-(1,3-benzoxazol-2-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

• Compound Name: 5-(1,3-benzoxazol-2-yl)-2-[2-[4-(1,3-benzoxazol-2-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid
• PubChem CID: 157169382
• Molecular Formula: C28H18N2O8S2
• Molecular Weight: 574.59 g/mol
• Exact Mass: 574.05
• IUPAC Name: 5-(1,3-benzoxazol-2-yl)-2-[2-[4-(1,3-benzoxazol-2-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid
• SMILES: O=S(=O)(O)c1cc(-c2nc3ccccc3o2)ccc1C=Cc1ccc(-c2nc3ccccc3o2)cc1S(=O)(=O)O
• InChI: InChI=1S/C28H18N2O8S2/c31-39(32,33)25-15-19(27-29-21-5-1-3-7-23(21)37-27)13-11-17(25)9-10-18-12-14-20(16-26(18)40(34,35)36)28-30-22-6-2-4-8-24(22)38-28/h1-16H,(H,31,32,33)(H,34,35,36)
• InChIKey: CDBMSNYICDPCHQ-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 160.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.59
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzoxazol-2-yl)-2-[2-[4-(1,3-benzoxazol-2-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid?

The IUPAC name of 5-(1,3-benzoxazol-2-yl)-2-[2-[4-(1,3-benzoxazol-2-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid (CID 157169382) is 5-(1,3-benzoxazol-2-yl)-2-[2-[4-(1,3-benzoxazol-2-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid.

What is the SMILES notation for 5-(1,3-benzoxazol-2-yl)-2-[2-[4-(1,3-benzoxazol-2-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid?

The canonical SMILES for 5-(1,3-benzoxazol-2-yl)-2-[2-[4-(1,3-benzoxazol-2-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid is O=S(=O)(O)c1cc(-c2nc3ccccc3o2)ccc1C=Cc1ccc(-c2nc3ccccc3o2)cc1S(=O)(=O)O.

What is the InChIKey of 5-(1,3-benzoxazol-2-yl)-2-[2-[4-(1,3-benzoxazol-2-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid?

The InChIKey is CDBMSNYICDPCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N2O8S2/c31-39(32,33)25-15-19(27-29-21-5-1-3-7-23(21)37-27)13-11-17(25)9-10-18-12-14-20(16-26(18)40(34,35)36)28-30-22-6-2-4-8-24(22)38-28/h1-16H,(H,31,32,33)(H,34,35,36).

What are the key properties of 5-(1,3-benzoxazol-2-yl)-2-[2-[4-(1,3-benzoxazol-2-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid?

5-(1,3-benzoxazol-2-yl)-2-[2-[4-(1,3-benzoxazol-2-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid has a molecular weight of 574.59 g/mol, XLogP of 5.97, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-benzoxazol-2-yl)-2-[2-[4-(1,3-benzoxazol-2-yl)-2-sulfophenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 157169382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).