sodium 2-phenyl-3H-benzimidazole-5-sulfonate

C13H9N2NaO3S — CID 23663543

IUPACsodium 2-phenyl-3H-benzimidazole-5-sulfonate
SMILESO=S(=O)([O-])c1ccc2nc(-c3ccccc3)[nH]c2c1.[Na+]
InChIInChI=1S/C13H10N2O3S.Na/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9;/h1-8H,(H,14,15)(H,16,17,18);/q;+1/p-1
InChIKeyJNUBZSFXMKCDFD-UHFFFAOYSA-M
MW296.28 g/mol
LogP-0.86
Rot. Bonds2

About sodium 2-phenyl-3H-benzimidazole-5-sulfonate

sodium 2-phenyl-3H-benzimidazole-5-sulfonate (PubChem CID 23663543) has the molecular formula C13H9N2NaO3S and a molecular weight of 296.28 g/mol. Its IUPAC name is sodium 2-phenyl-3H-benzimidazole-5-sulfonate.

Molecular Properties

Compound Namesodium 2-phenyl-3H-benzimidazole-5-sulfonate
PubChem CID23663543
Molecular FormulaC13H9N2NaO3S
Molecular Weight296.28 g/mol
Exact Mass296.02
IUPAC Namesodium 2-phenyl-3H-benzimidazole-5-sulfonate
SMILESO=S(=O)([O-])c1ccc2nc(-c3ccccc3)[nH]c2c1.[Na+]
InChIInChI=1S/C13H10N2O3S.Na/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9;/h1-8H,(H,14,15)(H,16,17,18);/q;+1/p-1
InChIKeyJNUBZSFXMKCDFD-UHFFFAOYSA-M
XLogP-0.86
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 5-0.86
H-Bond Donors ≤ 51
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 sodium 2-phenyl-3H-benzimidazole-5-sulfonate?
The IUPAC name of sodium 2-phenyl-3H-benzimidazole-5-sulfonate (CID 23663543) is sodium 2-phenyl-3H-benzimidazole-5-sulfonate.
What is the SMILES notation for sodium 2-phenyl-3H-benzimidazole-5-sulfonate?
The canonical SMILES for sodium 2-phenyl-3H-benzimidazole-5-sulfonate is O=S(=O)([O-])c1ccc2nc(-c3ccccc3)[nH]c2c1.[Na+].
What is the InChIKey of sodium 2-phenyl-3H-benzimidazole-5-sulfonate?
The InChIKey is JNUBZSFXMKCDFD-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H10N2O3S.Na/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9;/h1-8H,(H,14,15)(H,16,17,18);/q;+1/p-1.
What are the key properties of sodium 2-phenyl-3H-benzimidazole-5-sulfonate?
sodium 2-phenyl-3H-benzimidazole-5-sulfonate has a molecular weight of 296.28 g/mol, XLogP of -0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-phenyl-3H-benzimidazole-5-sulfonate is sourced from PubChem (CID 23663543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).