4-benzyl-1H-benzimidazole-2-sulfonic acid

C14H12N2O3S — CID 87903602

IUPAC4-benzyl-1H-benzimidazole-2-sulfonic acid
SMILESO=S(=O)(O)c1nc2c(Cc3ccccc3)cccc2[nH]1
InChIInChI=1S/C14H12N2O3S/c17-20(18,19)14-15-12-8-4-7-11(13(12)16-14)9-10-5-2-1-3-6-10/h1-8H,9H2,(H,15,16)(H,17,18,19)
InChIKeyBJDWTHQEFCMION-UHFFFAOYSA-N
MW288.33 g/mol
LogP2.40
Rot. Bonds3

About 4-benzyl-1H-benzimidazole-2-sulfonic acid

4-benzyl-1H-benzimidazole-2-sulfonic acid (PubChem CID 87903602) has the molecular formula C14H12N2O3S and a molecular weight of 288.33 g/mol. Its IUPAC name is 4-benzyl-1H-benzimidazole-2-sulfonic acid.

Molecular Properties

Compound Name4-benzyl-1H-benzimidazole-2-sulfonic acid
PubChem CID87903602
Molecular FormulaC14H12N2O3S
Molecular Weight288.33 g/mol
Exact Mass288.06
IUPAC Name4-benzyl-1H-benzimidazole-2-sulfonic acid
SMILESO=S(=O)(O)c1nc2c(Cc3ccccc3)cccc2[nH]1
InChIInChI=1S/C14H12N2O3S/c17-20(18,19)14-15-12-8-4-7-11(13(12)16-14)9-10-5-2-1-3-6-10/h1-8H,9H2,(H,15,16)(H,17,18,19)
InChIKeyBJDWTHQEFCMION-UHFFFAOYSA-N
XLogP2.40
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-prop-2-enyl-1H-benzimidazole-2-sulfonic acid
CID 87320076
4-benzyl-2-phenyl-1H-benzimidazole
CID 67700933
formaldehyde;4-phenyl-1H-benzimidazole-2-sulfonic acid
CID 162190572
potassium;4-phenyl-1H-benzimidazole-2-sulfonic acid;hydroxide
CID 163653698
4-benzyl-2-piperidin-1-yl-1H-benzimidazole
CID 54081278
2-phenyl-1H-benzimidazole;4-phenyl-1H-benzimidazole-2-sulfonic acid
CID 158936498
2-benzyl-4-methyl-1H-benzimidazole
CID 12948781
6-[2-(2,6,7-trisulfo-3H-benzimidazol-5-yl)phenyl]-1H-benzimidazole-2,4,5-trisulfonic acid
CID 23363462
2-sulfamoyl-1H-benzimidazole-4-carboxylic acid
CID 18355034
2-benzyl-1H-benzimidazole-4-carboxamide
CID 154521483
2-benzyl-1H-benzimidazole-4-carbonyl chloride
CID 54137883
benzenesulfonic acid;benzylbenzene
CID 18989090

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1H-benzimidazole-2-sulfonic acid?
The IUPAC name of 4-benzyl-1H-benzimidazole-2-sulfonic acid (CID 87903602) is 4-benzyl-1H-benzimidazole-2-sulfonic acid.
What is the SMILES notation for 4-benzyl-1H-benzimidazole-2-sulfonic acid?
The canonical SMILES for 4-benzyl-1H-benzimidazole-2-sulfonic acid is O=S(=O)(O)c1nc2c(Cc3ccccc3)cccc2[nH]1.
What is the InChIKey of 4-benzyl-1H-benzimidazole-2-sulfonic acid?
The InChIKey is BJDWTHQEFCMION-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3S/c17-20(18,19)14-15-12-8-4-7-11(13(12)16-14)9-10-5-2-1-3-6-10/h1-8H,9H2,(H,15,16)(H,17,18,19).
What are the key properties of 4-benzyl-1H-benzimidazole-2-sulfonic acid?
4-benzyl-1H-benzimidazole-2-sulfonic acid has a molecular weight of 288.33 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1H-benzimidazole-2-sulfonic acid is sourced from PubChem (CID 87903602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).