2-[4-[6-(trihydroxy-λ4-sulfanyl)-1H-benzimidazol-2-yl]phenyl]-1H-benzimidazole-4,6-disulfonic acid

C20H16N4O9S3 — CID 20725253

About 2-[4-[6-(trihydroxy-λ4-sulfanyl)-1H-benzimidazol-2-yl]phenyl]-1H-benzimidazole-4,6-disulfonic acid

2-[4-[6-(trihydroxy-λ4-sulfanyl)-1H-benzimidazol-2-yl]phenyl]-1H-benzimidazole-4,6-disulfonic acid (PubChem CID 20725253) has the molecular formula C20H16N4O9S3 and a molecular weight of 552.57 g/mol. Its IUPAC name is 2-[4-[6-(trihydroxy-λ4-sulfanyl)-1H-benzimidazol-2-yl]phenyl]-1H-benzimidazole-4,6-disulfonic acid.

Molecular Properties

• Compound Name: 2-[4-[6-(trihydroxy-λ4-sulfanyl)-1H-benzimidazol-2-yl]phenyl]-1H-benzimidazole-4,6-disulfonic acid
• PubChem CID: 20725253
• Molecular Formula: C20H16N4O9S3
• Molecular Weight: 552.57 g/mol
• Exact Mass: 552.01
• IUPAC Name: 2-[4-[6-(trihydroxy-λ4-sulfanyl)-1H-benzimidazol-2-yl]phenyl]-1H-benzimidazole-4,6-disulfonic acid
• SMILES: O=S(=O)(O)c1cc(S(=O)(=O)O)c2nc(-c3ccc(-c4nc5ccc(S(O)(O)O)cc5[nH]4)cc3)[nH]c2c1
• InChI: InChI=1S/C20H16N4O9S3/c25-34(26,27)12-5-6-14-15(7-12)22-19(21-14)10-1-3-11(4-2-10)20-23-16-8-13(35(28,29)30)9-17(18(16)24-20)36(31,32)33/h1-9,25-27H,(H,21,22)(H,23,24)(H,28,29,30)(H,31,32,33)
• InChIKey: AXGPOECWEKEZCM-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 226.79 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.57
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(trihydroxy-λ4-sulfanyl)-1H-benzimidazol-2-yl]phenyl]-1H-benzimidazole-4,6-disulfonic acid?

The IUPAC name of 2-[4-[6-(trihydroxy-λ4-sulfanyl)-1H-benzimidazol-2-yl]phenyl]-1H-benzimidazole-4,6-disulfonic acid (CID 20725253) is 2-[4-[6-(trihydroxy-λ4-sulfanyl)-1H-benzimidazol-2-yl]phenyl]-1H-benzimidazole-4,6-disulfonic acid.

What is the SMILES notation for 2-[4-[6-(trihydroxy-λ4-sulfanyl)-1H-benzimidazol-2-yl]phenyl]-1H-benzimidazole-4,6-disulfonic acid?

The canonical SMILES for 2-[4-[6-(trihydroxy-λ4-sulfanyl)-1H-benzimidazol-2-yl]phenyl]-1H-benzimidazole-4,6-disulfonic acid is O=S(=O)(O)c1cc(S(=O)(=O)O)c2nc(-c3ccc(-c4nc5ccc(S(O)(O)O)cc5[nH]4)cc3)[nH]c2c1.

What is the InChIKey of 2-[4-[6-(trihydroxy-λ4-sulfanyl)-1H-benzimidazol-2-yl]phenyl]-1H-benzimidazole-4,6-disulfonic acid?

The InChIKey is AXGPOECWEKEZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O9S3/c25-34(26,27)12-5-6-14-15(7-12)22-19(21-14)10-1-3-11(4-2-10)20-23-16-8-13(35(28,29)30)9-17(18(16)24-20)36(31,32)33/h1-9,25-27H,(H,21,22)(H,23,24)(H,28,29,30)(H,31,32,33).

What are the key properties of 2-[4-[6-(trihydroxy-λ4-sulfanyl)-1H-benzimidazol-2-yl]phenyl]-1H-benzimidazole-4,6-disulfonic acid?

2-[4-[6-(trihydroxy-λ4-sulfanyl)-1H-benzimidazol-2-yl]phenyl]-1H-benzimidazole-4,6-disulfonic acid has a molecular weight of 552.57 g/mol, XLogP of 3.85, 5 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-(trihydroxy-λ4-sulfanyl)-1H-benzimidazol-2-yl]phenyl]-1H-benzimidazole-4,6-disulfonic acid is sourced from PubChem (CID 20725253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).