5-(1H-benzimidazol-2-yl)-2-[4-(1H-benzimidazol-2-yl)-2-sulfophenoxy]benzenesulfonic acid

C26H18N4O7S2 — CID 101498547

About 5-(1H-benzimidazol-2-yl)-2-[4-(1H-benzimidazol-2-yl)-2-sulfophenoxy]benzenesulfonic acid

5-(1H-benzimidazol-2-yl)-2-[4-(1H-benzimidazol-2-yl)-2-sulfophenoxy]benzenesulfonic acid (PubChem CID 101498547) has the molecular formula C26H18N4O7S2 and a molecular weight of 562.59 g/mol. Its IUPAC name is 5-(1H-benzimidazol-2-yl)-2-[4-(1H-benzimidazol-2-yl)-2-sulfophenoxy]benzenesulfonic acid.

Molecular Properties

• Compound Name: 5-(1H-benzimidazol-2-yl)-2-[4-(1H-benzimidazol-2-yl)-2-sulfophenoxy]benzenesulfonic acid
• PubChem CID: 101498547
• Molecular Formula: C26H18N4O7S2
• Molecular Weight: 562.59 g/mol
• Exact Mass: 562.06
• IUPAC Name: 5-(1H-benzimidazol-2-yl)-2-[4-(1H-benzimidazol-2-yl)-2-sulfophenoxy]benzenesulfonic acid
• SMILES: O=S(=O)(O)c1cc(-c2nc3ccccc3[nH]2)ccc1Oc1ccc(-c2nc3ccccc3[nH]2)cc1S(=O)(=O)O
• InChI: InChI=1S/C26H18N4O7S2/c31-38(32,33)23-13-15(25-27-17-5-1-2-6-18(17)28-25)9-11-21(23)37-22-12-10-16(14-24(22)39(34,35)36)26-29-19-7-3-4-8-20(19)30-26/h1-14H,(H,27,28)(H,29,30)(H,31,32,33)(H,34,35,36)
• InChIKey: DYHXNJWGGDEMEY-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 175.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.59
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(1H-benzimidazol-2-yl)-2-[4-(1H-benzimidazol-2-yl)-2-sulfophenoxy]benzenesulfonic acid?

The IUPAC name of 5-(1H-benzimidazol-2-yl)-2-[4-(1H-benzimidazol-2-yl)-2-sulfophenoxy]benzenesulfonic acid (CID 101498547) is 5-(1H-benzimidazol-2-yl)-2-[4-(1H-benzimidazol-2-yl)-2-sulfophenoxy]benzenesulfonic acid.

What is the SMILES notation for 5-(1H-benzimidazol-2-yl)-2-[4-(1H-benzimidazol-2-yl)-2-sulfophenoxy]benzenesulfonic acid?

The canonical SMILES for 5-(1H-benzimidazol-2-yl)-2-[4-(1H-benzimidazol-2-yl)-2-sulfophenoxy]benzenesulfonic acid is O=S(=O)(O)c1cc(-c2nc3ccccc3[nH]2)ccc1Oc1ccc(-c2nc3ccccc3[nH]2)cc1S(=O)(=O)O.

What is the InChIKey of 5-(1H-benzimidazol-2-yl)-2-[4-(1H-benzimidazol-2-yl)-2-sulfophenoxy]benzenesulfonic acid?

The InChIKey is DYHXNJWGGDEMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N4O7S2/c31-38(32,33)23-13-15(25-27-17-5-1-2-6-18(17)28-25)9-11-21(23)37-22-12-10-16(14-24(22)39(34,35)36)26-29-19-7-3-4-8-20(19)30-26/h1-14H,(H,27,28)(H,29,30)(H,31,32,33)(H,34,35,36).

What are the key properties of 5-(1H-benzimidazol-2-yl)-2-[4-(1H-benzimidazol-2-yl)-2-sulfophenoxy]benzenesulfonic acid?

5-(1H-benzimidazol-2-yl)-2-[4-(1H-benzimidazol-2-yl)-2-sulfophenoxy]benzenesulfonic acid has a molecular weight of 562.59 g/mol, XLogP of 5.06, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1H-benzimidazol-2-yl)-2-[4-(1H-benzimidazol-2-yl)-2-sulfophenoxy]benzenesulfonic acid is sourced from PubChem (CID 101498547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).