2-phenyl-1H-benzimidazole;4-phenyl-1H-benzimidazole-2-sulfonic acid

C26H20N4O3S — CID 158936498

IUPAC2-phenyl-1H-benzimidazole;4-phenyl-1H-benzimidazole-2-sulfonic acid
SMILESO=S(=O)(O)c1nc2c(-c3ccccc3)cccc2[nH]1.c1ccc(-c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C13H10N2O3S.C13H10N2/c16-19(17,18)13-14-11-8-4-7-10(12(11)15-13)9-5-2-1-3-6-9;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-8H,(H,14,15)(H,16,17,18);1-9H,(H,14,15)
InChIKeyJJSFBQFGOSMYMN-UHFFFAOYSA-N
MW468.54 g/mol
LogP5.71
Rot. Bonds3

About 2-phenyl-1H-benzimidazole;4-phenyl-1H-benzimidazole-2-sulfonic acid

2-phenyl-1H-benzimidazole;4-phenyl-1H-benzimidazole-2-sulfonic acid (PubChem CID 158936498) has the molecular formula C26H20N4O3S and a molecular weight of 468.54 g/mol. Its IUPAC name is 2-phenyl-1H-benzimidazole;4-phenyl-1H-benzimidazole-2-sulfonic acid.

Molecular Properties

Compound Name2-phenyl-1H-benzimidazole;4-phenyl-1H-benzimidazole-2-sulfonic acid
PubChem CID158936498
Molecular FormulaC26H20N4O3S
Molecular Weight468.54 g/mol
Exact Mass468.13
IUPAC Name2-phenyl-1H-benzimidazole;4-phenyl-1H-benzimidazole-2-sulfonic acid
SMILESO=S(=O)(O)c1nc2c(-c3ccccc3)cccc2[nH]1.c1ccc(-c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C13H10N2O3S.C13H10N2/c16-19(17,18)13-14-11-8-4-7-10(12(11)15-13)9-5-2-1-3-6-9;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-8H,(H,14,15)(H,16,17,18);1-9H,(H,14,15)
InChIKeyJJSFBQFGOSMYMN-UHFFFAOYSA-N
XLogP5.71
TPSA111.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.54
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1H-benzimidazole;4-phenyl-1H-benzimidazole-2-sulfonic acid?
The IUPAC name of 2-phenyl-1H-benzimidazole;4-phenyl-1H-benzimidazole-2-sulfonic acid (CID 158936498) is 2-phenyl-1H-benzimidazole;4-phenyl-1H-benzimidazole-2-sulfonic acid.
What is the SMILES notation for 2-phenyl-1H-benzimidazole;4-phenyl-1H-benzimidazole-2-sulfonic acid?
The canonical SMILES for 2-phenyl-1H-benzimidazole;4-phenyl-1H-benzimidazole-2-sulfonic acid is O=S(=O)(O)c1nc2c(-c3ccccc3)cccc2[nH]1.c1ccc(-c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of 2-phenyl-1H-benzimidazole;4-phenyl-1H-benzimidazole-2-sulfonic acid?
The InChIKey is JJSFBQFGOSMYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O3S.C13H10N2/c16-19(17,18)13-14-11-8-4-7-10(12(11)15-13)9-5-2-1-3-6-9;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13/h1-8H,(H,14,15)(H,16,17,18);1-9H,(H,14,15).
What are the key properties of 2-phenyl-1H-benzimidazole;4-phenyl-1H-benzimidazole-2-sulfonic acid?
2-phenyl-1H-benzimidazole;4-phenyl-1H-benzimidazole-2-sulfonic acid has a molecular weight of 468.54 g/mol, XLogP of 5.71, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1H-benzimidazole;4-phenyl-1H-benzimidazole-2-sulfonic acid is sourced from PubChem (CID 158936498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).