1-benzylbenzimidazole-2-sulfonic acid

C14H12N2O3S — CID 2772580

IUPAC1-benzylbenzimidazole-2-sulfonic acid
SMILESO=S(=O)(O)c1nc2ccccc2n1Cc1ccccc1
InChIInChI=1S/C14H12N2O3S/c17-20(18,19)14-15-12-8-4-5-9-13(12)16(14)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,17,18,19)
InChIKeyHGYLMBSADYHHGI-UHFFFAOYSA-N
MW288.33 g/mol
LogP2.33
Rot. Bonds3

About 1-benzylbenzimidazole-2-sulfonic acid

1-benzylbenzimidazole-2-sulfonic acid (PubChem CID 2772580) has the molecular formula C14H12N2O3S and a molecular weight of 288.33 g/mol. Its IUPAC name is 1-benzylbenzimidazole-2-sulfonic acid.

Molecular Properties

Compound Name1-benzylbenzimidazole-2-sulfonic acid
PubChem CID2772580
Molecular FormulaC14H12N2O3S
Molecular Weight288.33 g/mol
Exact Mass288.06
IUPAC Name1-benzylbenzimidazole-2-sulfonic acid
SMILESO=S(=O)(O)c1nc2ccccc2n1Cc1ccccc1
InChIInChI=1S/C14H12N2O3S/c17-20(18,19)14-15-12-8-4-5-9-13(12)16(14)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,17,18,19)
InChIKeyHGYLMBSADYHHGI-UHFFFAOYSA-N
XLogP2.33
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 52.33
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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Related Compounds

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1-Benzyl-1H-benzimidazole
CID 563347
1-Benzyl-2-phenylbenzimidazole
CID 1221687
1-Hydroxy-2-phenylbenzimidazole
CID 606555
2-Methyl-1-(4-methylphenyl)sulfonylbenzimidazole
CID 755364
1-Benzyl-2-methylbenzimidazole
CID 759305
3-[(1-Benzyl-1H-benzimidazol-2-yl)thio]-propanoic acid
CID 776881
3-(1-benzyl-1H-benzimidazol-2-yl)propan-1-ol
CID 2872475
2-Cyclohexyl-1-methylbenzimidazole
CID 2991075

Frequently Asked Questions

What is the IUPAC name of 1-benzylbenzimidazole-2-sulfonic acid?
The IUPAC name of 1-benzylbenzimidazole-2-sulfonic acid (CID 2772580) is 1-benzylbenzimidazole-2-sulfonic acid.
What is the SMILES notation for 1-benzylbenzimidazole-2-sulfonic acid?
The canonical SMILES for 1-benzylbenzimidazole-2-sulfonic acid is O=S(=O)(O)c1nc2ccccc2n1Cc1ccccc1.
What is the InChIKey of 1-benzylbenzimidazole-2-sulfonic acid?
The InChIKey is HGYLMBSADYHHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3S/c17-20(18,19)14-15-12-8-4-5-9-13(12)16(14)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,17,18,19).
What are the key properties of 1-benzylbenzimidazole-2-sulfonic acid?
1-benzylbenzimidazole-2-sulfonic acid has a molecular weight of 288.33 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylbenzimidazole-2-sulfonic acid is sourced from PubChem (CID 2772580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).