4-[1-(4-methoxybenzoyl)benzimidazol-2-yl]benzenesulfonic acid

C21H16N2O5S — CID 50907935

IUPAC4-[1-(4-methoxybenzoyl)benzimidazol-2-yl]benzenesulfonic acid
SMILESCOc1ccc(C(=O)n2c(-c3ccc(S(=O)(=O)O)cc3)nc3ccccc32)cc1
InChIInChI=1S/C21H16N2O5S/c1-28-16-10-6-15(7-11-16)21(24)23-19-5-3-2-4-18(19)22-20(23)14-8-12-17(13-9-14)29(25,26)27/h2-13H,1H3,(H,25,26,27)
InChIKeyHLGYLHPCLFWGAM-UHFFFAOYSA-N
MW408.44 g/mol
LogP3.65
Rot. Bonds4

About 4-[1-(4-methoxybenzoyl)benzimidazol-2-yl]benzenesulfonic acid

4-[1-(4-methoxybenzoyl)benzimidazol-2-yl]benzenesulfonic acid (PubChem CID 50907935) has the molecular formula C21H16N2O5S and a molecular weight of 408.44 g/mol. Its IUPAC name is 4-[1-(4-methoxybenzoyl)benzimidazol-2-yl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[1-(4-methoxybenzoyl)benzimidazol-2-yl]benzenesulfonic acid
PubChem CID50907935
Molecular FormulaC21H16N2O5S
Molecular Weight408.44 g/mol
Exact Mass408.08
IUPAC Name4-[1-(4-methoxybenzoyl)benzimidazol-2-yl]benzenesulfonic acid
SMILESCOc1ccc(C(=O)n2c(-c3ccc(S(=O)(=O)O)cc3)nc3ccccc32)cc1
InChIInChI=1S/C21H16N2O5S/c1-28-16-10-6-15(7-11-16)21(24)23-19-5-3-2-4-18(19)22-20(23)14-8-12-17(13-9-14)29(25,26)27/h2-13H,1H3,(H,25,26,27)
InChIKeyHLGYLHPCLFWGAM-UHFFFAOYSA-N
XLogP3.65
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-[1-(4-methoxybenzoyl)benzimidazol-2-yl]benzenesulfonic acid?
The IUPAC name of 4-[1-(4-methoxybenzoyl)benzimidazol-2-yl]benzenesulfonic acid (CID 50907935) is 4-[1-(4-methoxybenzoyl)benzimidazol-2-yl]benzenesulfonic acid.
What is the SMILES notation for 4-[1-(4-methoxybenzoyl)benzimidazol-2-yl]benzenesulfonic acid?
The canonical SMILES for 4-[1-(4-methoxybenzoyl)benzimidazol-2-yl]benzenesulfonic acid is COc1ccc(C(=O)n2c(-c3ccc(S(=O)(=O)O)cc3)nc3ccccc32)cc1.
What is the InChIKey of 4-[1-(4-methoxybenzoyl)benzimidazol-2-yl]benzenesulfonic acid?
The InChIKey is HLGYLHPCLFWGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O5S/c1-28-16-10-6-15(7-11-16)21(24)23-19-5-3-2-4-18(19)22-20(23)14-8-12-17(13-9-14)29(25,26)27/h2-13H,1H3,(H,25,26,27).
What are the key properties of 4-[1-(4-methoxybenzoyl)benzimidazol-2-yl]benzenesulfonic acid?
4-[1-(4-methoxybenzoyl)benzimidazol-2-yl]benzenesulfonic acid has a molecular weight of 408.44 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-methoxybenzoyl)benzimidazol-2-yl]benzenesulfonic acid is sourced from PubChem (CID 50907935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).