2-Phenylbenzimidazole-5-Sulfonic Acid

C13H10N2O3S — CID 33919

IUPAC2-phenyl-3H-benzimidazole-5-sulfonic acid
SMILESC1=CC=C(C=C1)C2=NC3=C(N2)C=C(C=C3)S(=O)(=O)O
InChIInChI=1S/C13H10N2O3S/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)
InChIKeyUVCJGUGAGLDPAA-UHFFFAOYSA-N
MW274.30 g/mol
LogP2.00
Rot. Bonds2

About 2-Phenylbenzimidazole-5-Sulfonic Acid

2-Phenylbenzimidazole-5-Sulfonic Acid (PubChem CID 33919) has the molecular formula C13H10N2O3S and a molecular weight of 274.30 g/mol. Its IUPAC name is 2-phenyl-3H-benzimidazole-5-sulfonic acid.

Molecular Properties

Compound Name2-Phenylbenzimidazole-5-Sulfonic Acid
PubChem CID33919
Molecular FormulaC13H10N2O3S
Molecular Weight274.30 g/mol
Exact Mass274.04
IUPAC Name2-phenyl-3H-benzimidazole-5-sulfonic acid
SMILESC1=CC=C(C=C1)C2=NC3=C(N2)C=C(C=C3)S(=O)(=O)O
InChIInChI=1S/C13H10N2O3S/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)
InChIKeyUVCJGUGAGLDPAA-UHFFFAOYSA-N
XLogP2.00
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity414

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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2-Phenylbenzimidazole
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4-(1H-1,3-benzodiazol-2-yl)aniline
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2-(4-Fluoro-phenyl)-1H-benzoimidazole
CID 101259
2-(1H-benzimidazol-2-yl)aniline
CID 79869
3-(1H-1,3-benzodiazol-2-yl)aniline
CID 348695
2-[(E)-2-phenylethenyl]-1H-benzimidazole
CID 5708003
2-(2-phenylethyl)-1H-benzimidazole
CID 291053
2-{2-[(4-methylphenyl)sulfonyl]ethyl}-1H-benzimidazole
CID 685518
2-Methyl-1-(4-methylphenyl)sulfonylbenzimidazole
CID 755364
2-(chloromethyl)-N,N-diethyl-1H-1,3-benzodiazole-6-sulfonamide
CID 2393609

Frequently Asked Questions

What is the IUPAC name of 2-Phenylbenzimidazole-5-Sulfonic Acid?
The IUPAC name of 2-Phenylbenzimidazole-5-Sulfonic Acid (CID 33919) is 2-phenyl-3H-benzimidazole-5-sulfonic acid.
What is the SMILES notation for 2-Phenylbenzimidazole-5-Sulfonic Acid?
The canonical SMILES for 2-Phenylbenzimidazole-5-Sulfonic Acid is C1=CC=C(C=C1)C2=NC3=C(N2)C=C(C=C3)S(=O)(=O)O.
What is the InChIKey of 2-Phenylbenzimidazole-5-Sulfonic Acid?
The InChIKey is UVCJGUGAGLDPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O3S/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).
What are the key properties of 2-Phenylbenzimidazole-5-Sulfonic Acid?
2-Phenylbenzimidazole-5-Sulfonic Acid has a molecular weight of 274.30 g/mol, XLogP of 2.00, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-Phenylbenzimidazole-5-Sulfonic Acid is sourced from PubChem (CID 33919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).