5-ethoxy-1-ethylbenzimidazole-2-sulfonic acid

C11H14N2O4S — CID 25239345

IUPAC5-ethoxy-1-ethylbenzimidazole-2-sulfonic acid
SMILESCCOc1ccc2c(c1)nc(S(=O)(=O)O)n2CC
InChIInChI=1S/C11H14N2O4S/c1-3-13-10-6-5-8(17-4-2)7-9(10)12-11(13)18(14,15)16/h5-7H,3-4H2,1-2H3,(H,14,15,16)
InChIKeyOYNWHDGCQPPOKM-UHFFFAOYSA-N
MW270.31 g/mol
LogP1.70
Rot. Bonds4

About 5-ethoxy-1-ethylbenzimidazole-2-sulfonic acid

5-ethoxy-1-ethylbenzimidazole-2-sulfonic acid (PubChem CID 25239345) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is 5-ethoxy-1-ethylbenzimidazole-2-sulfonic acid.

Molecular Properties

Compound Name5-ethoxy-1-ethylbenzimidazole-2-sulfonic acid
PubChem CID25239345
Molecular FormulaC11H14N2O4S
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC Name5-ethoxy-1-ethylbenzimidazole-2-sulfonic acid
SMILESCCOc1ccc2c(c1)nc(S(=O)(=O)O)n2CC
InChIInChI=1S/C11H14N2O4S/c1-3-13-10-6-5-8(17-4-2)7-9(10)12-11(13)18(14,15)16/h5-7H,3-4H2,1-2H3,(H,14,15,16)
InChIKeyOYNWHDGCQPPOKM-UHFFFAOYSA-N
XLogP1.70
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 51.70
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 5-ethoxy-1-ethylbenzimidazole-2-sulfonic acid?
The IUPAC name of 5-ethoxy-1-ethylbenzimidazole-2-sulfonic acid (CID 25239345) is 5-ethoxy-1-ethylbenzimidazole-2-sulfonic acid.
What is the SMILES notation for 5-ethoxy-1-ethylbenzimidazole-2-sulfonic acid?
The canonical SMILES for 5-ethoxy-1-ethylbenzimidazole-2-sulfonic acid is CCOc1ccc2c(c1)nc(S(=O)(=O)O)n2CC.
What is the InChIKey of 5-ethoxy-1-ethylbenzimidazole-2-sulfonic acid?
The InChIKey is OYNWHDGCQPPOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S/c1-3-13-10-6-5-8(17-4-2)7-9(10)12-11(13)18(14,15)16/h5-7H,3-4H2,1-2H3,(H,14,15,16).
What are the key properties of 5-ethoxy-1-ethylbenzimidazole-2-sulfonic acid?
5-ethoxy-1-ethylbenzimidazole-2-sulfonic acid has a molecular weight of 270.31 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-1-ethylbenzimidazole-2-sulfonic acid is sourced from PubChem (CID 25239345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).