2-benzyl-1H-imidazole-5-sulfonic acid

C10H10N2O3S — CID 141090787

IUPAC2-benzyl-1H-imidazole-5-sulfonic acid
SMILESO=S(=O)(O)c1cnc(Cc2ccccc2)[nH]1
InChIInChI=1S/C10H10N2O3S/c13-16(14,15)10-7-11-9(12-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,11,12)(H,13,14,15)
InChIKeyHBXWLCMAXDUECR-UHFFFAOYSA-N
MW238.27 g/mol
LogP1.25
Rot. Bonds3

About 2-benzyl-1H-imidazole-5-sulfonic acid

2-benzyl-1H-imidazole-5-sulfonic acid (PubChem CID 141090787) has the molecular formula C10H10N2O3S and a molecular weight of 238.27 g/mol. Its IUPAC name is 2-benzyl-1H-imidazole-5-sulfonic acid.

Molecular Properties

Compound Name2-benzyl-1H-imidazole-5-sulfonic acid
PubChem CID141090787
Molecular FormulaC10H10N2O3S
Molecular Weight238.27 g/mol
Exact Mass238.04
IUPAC Name2-benzyl-1H-imidazole-5-sulfonic acid
SMILESO=S(=O)(O)c1cnc(Cc2ccccc2)[nH]1
InChIInChI=1S/C10H10N2O3S/c13-16(14,15)10-7-11-9(12-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,11,12)(H,13,14,15)
InChIKeyHBXWLCMAXDUECR-UHFFFAOYSA-N
XLogP1.25
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 51.25
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

N-[(2-benzyl-1H-imidazol-5-yl)methyl]ethanamine
CID 63108604
benzenesulfonic acid;benzylbenzene
CID 18989090
[(2-benzyl-1H-imidazol-5-yl)methylideneamino]carbamic acid
CID 135962048
2-propan-2-yl-1H-imidazole-5-sulfonic acid
CID 19864190
2-benzyl-5-(1H-pyrrol-3-yl)-1H-imidazole
CID 142780374
4-(2-benzyl-1H-imidazol-5-yl)piperidine
CID 18461127
2-[(4-methylphenyl)methyl]-1H-imidazole-5-carboxylic acid
CID 62331145
4-benzyl-1H-benzimidazole-2-sulfonic acid
CID 87903602
N-[(5-methyl-1H-imidazol-2-yl)methyl]-1-phenylmethanamine
CID 46784169
2-[(3-fluorophenyl)methyl]-1H-imidazole-5-carboxylic acid
CID 62251169
2-benzyl-5-(2,5-dichlorophenyl)-1H-imidazole
CID 141255834
(3S)-3-[[(2S)-2-[(2-benzyl-1H-imidazole-5-carbonyl)amino]propanoyl]amino]-4-oxobutanoic acid
CID 22881960

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1H-imidazole-5-sulfonic acid?
The IUPAC name of 2-benzyl-1H-imidazole-5-sulfonic acid (CID 141090787) is 2-benzyl-1H-imidazole-5-sulfonic acid.
What is the SMILES notation for 2-benzyl-1H-imidazole-5-sulfonic acid?
The canonical SMILES for 2-benzyl-1H-imidazole-5-sulfonic acid is O=S(=O)(O)c1cnc(Cc2ccccc2)[nH]1.
What is the InChIKey of 2-benzyl-1H-imidazole-5-sulfonic acid?
The InChIKey is HBXWLCMAXDUECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O3S/c13-16(14,15)10-7-11-9(12-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,11,12)(H,13,14,15).
What are the key properties of 2-benzyl-1H-imidazole-5-sulfonic acid?
2-benzyl-1H-imidazole-5-sulfonic acid has a molecular weight of 238.27 g/mol, XLogP of 1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1H-imidazole-5-sulfonic acid is sourced from PubChem (CID 141090787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).