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

C13H9KN2O3S — CID 23689668

IUPACpotassium 2-phenyl-3H-benzimidazole-5-sulfonate
SMILESO=S(=O)([O-])c1ccc2nc(-c3ccccc3)[nH]c2c1.[K+]
InChIInChI=1S/C13H10N2O3S.K/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
InChIKeyYPSWUECEJGNOLY-UHFFFAOYSA-M
MW312.39 g/mol
LogP-0.86
Rot. Bonds2

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

potassium 2-phenyl-3H-benzimidazole-5-sulfonate (PubChem CID 23689668) has the molecular formula C13H9KN2O3S and a molecular weight of 312.39 g/mol. Its IUPAC name is potassium 2-phenyl-3H-benzimidazole-5-sulfonate.

Molecular Properties

Compound Namepotassium 2-phenyl-3H-benzimidazole-5-sulfonate
PubChem CID23689668
Molecular FormulaC13H9KN2O3S
Molecular Weight312.39 g/mol
Exact Mass312.00
IUPAC Namepotassium 2-phenyl-3H-benzimidazole-5-sulfonate
SMILESO=S(=O)([O-])c1ccc2nc(-c3ccccc3)[nH]c2c1.[K+]
InChIInChI=1S/C13H10N2O3S.K/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
InChIKeyYPSWUECEJGNOLY-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 ≤ 500312.39
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 potassium 2-phenyl-3H-benzimidazole-5-sulfonate?
The IUPAC name of potassium 2-phenyl-3H-benzimidazole-5-sulfonate (CID 23689668) is potassium 2-phenyl-3H-benzimidazole-5-sulfonate.
What is the SMILES notation for potassium 2-phenyl-3H-benzimidazole-5-sulfonate?
The canonical SMILES for potassium 2-phenyl-3H-benzimidazole-5-sulfonate is O=S(=O)([O-])c1ccc2nc(-c3ccccc3)[nH]c2c1.[K+].
What is the InChIKey of potassium 2-phenyl-3H-benzimidazole-5-sulfonate?
The InChIKey is YPSWUECEJGNOLY-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H10N2O3S.K/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 potassium 2-phenyl-3H-benzimidazole-5-sulfonate?
potassium 2-phenyl-3H-benzimidazole-5-sulfonate has a molecular weight of 312.39 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 potassium 2-phenyl-3H-benzimidazole-5-sulfonate is sourced from PubChem (CID 23689668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).