2-methyl-5-(1-methylbenzimidazol-2-yl)furan-3-sulfonic acid

C13H12N2O4S — CID 2897221

IUPAC2-methyl-5-(1-methylbenzimidazol-2-yl)furan-3-sulfonic acid
SMILESCc1oc(-c2nc3ccccc3n2C)cc1S(=O)(=O)O
InChIInChI=1S/C13H12N2O4S/c1-8-12(20(16,17)18)7-11(19-8)13-14-9-5-3-4-6-10(9)15(13)2/h3-7H,1-2H3,(H,16,17,18)
InChIKeyWLDLBHDIRQOEIA-UHFFFAOYSA-N
MW292.32 g/mol
LogP2.39
Rot. Bonds2

About 2-methyl-5-(1-methylbenzimidazol-2-yl)furan-3-sulfonic acid

2-methyl-5-(1-methylbenzimidazol-2-yl)furan-3-sulfonic acid (PubChem CID 2897221) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is 2-methyl-5-(1-methylbenzimidazol-2-yl)furan-3-sulfonic acid.

Molecular Properties

Compound Name2-methyl-5-(1-methylbenzimidazol-2-yl)furan-3-sulfonic acid
PubChem CID2897221
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Name2-methyl-5-(1-methylbenzimidazol-2-yl)furan-3-sulfonic acid
SMILESCc1oc(-c2nc3ccccc3n2C)cc1S(=O)(=O)O
InChIInChI=1S/C13H12N2O4S/c1-8-12(20(16,17)18)7-11(19-8)13-14-9-5-3-4-6-10(9)15(13)2/h3-7H,1-2H3,(H,16,17,18)
InChIKeyWLDLBHDIRQOEIA-UHFFFAOYSA-N
XLogP2.39
TPSA85.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-methyl-5-(1-methylbenzimidazol-2-yl)furan-3-sulfonic acid?
The IUPAC name of 2-methyl-5-(1-methylbenzimidazol-2-yl)furan-3-sulfonic acid (CID 2897221) is 2-methyl-5-(1-methylbenzimidazol-2-yl)furan-3-sulfonic acid.
What is the SMILES notation for 2-methyl-5-(1-methylbenzimidazol-2-yl)furan-3-sulfonic acid?
The canonical SMILES for 2-methyl-5-(1-methylbenzimidazol-2-yl)furan-3-sulfonic acid is Cc1oc(-c2nc3ccccc3n2C)cc1S(=O)(=O)O.
What is the InChIKey of 2-methyl-5-(1-methylbenzimidazol-2-yl)furan-3-sulfonic acid?
The InChIKey is WLDLBHDIRQOEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c1-8-12(20(16,17)18)7-11(19-8)13-14-9-5-3-4-6-10(9)15(13)2/h3-7H,1-2H3,(H,16,17,18).
What are the key properties of 2-methyl-5-(1-methylbenzimidazol-2-yl)furan-3-sulfonic acid?
2-methyl-5-(1-methylbenzimidazol-2-yl)furan-3-sulfonic acid has a molecular weight of 292.32 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(1-methylbenzimidazol-2-yl)furan-3-sulfonic acid is sourced from PubChem (CID 2897221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).