3-oxaldehydoyl-2-phenylbenzimidazole-5-sulfonic acid

C15H10N2O5S — CID 174636468

IUPAC3-oxaldehydoyl-2-phenylbenzimidazole-5-sulfonic acid
SMILESO=CC(=O)n1c(-c2ccccc2)nc2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C15H10N2O5S/c18-9-14(19)17-13-8-11(23(20,21)22)6-7-12(13)16-15(17)10-4-2-1-3-5-10/h1-9H,(H,20,21,22)
InChIKeyWNWXDPZZCCMSRH-UHFFFAOYSA-N
MW330.32 g/mol
LogP1.79
Rot. Bonds3

About 3-oxaldehydoyl-2-phenylbenzimidazole-5-sulfonic acid

3-oxaldehydoyl-2-phenylbenzimidazole-5-sulfonic acid (PubChem CID 174636468) has the molecular formula C15H10N2O5S and a molecular weight of 330.32 g/mol. Its IUPAC name is 3-oxaldehydoyl-2-phenylbenzimidazole-5-sulfonic acid.

Molecular Properties

Compound Name3-oxaldehydoyl-2-phenylbenzimidazole-5-sulfonic acid
PubChem CID174636468
Molecular FormulaC15H10N2O5S
Molecular Weight330.32 g/mol
Exact Mass330.03
IUPAC Name3-oxaldehydoyl-2-phenylbenzimidazole-5-sulfonic acid
SMILESO=CC(=O)n1c(-c2ccccc2)nc2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C15H10N2O5S/c18-9-14(19)17-13-8-11(23(20,21)22)6-7-12(13)16-15(17)10-4-2-1-3-5-10/h1-9H,(H,20,21,22)
InChIKeyWNWXDPZZCCMSRH-UHFFFAOYSA-N
XLogP1.79
TPSA106.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.32
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxaldehydoyl-2-phenylbenzimidazole-5-sulfonic acid?
The IUPAC name of 3-oxaldehydoyl-2-phenylbenzimidazole-5-sulfonic acid (CID 174636468) is 3-oxaldehydoyl-2-phenylbenzimidazole-5-sulfonic acid.
What is the SMILES notation for 3-oxaldehydoyl-2-phenylbenzimidazole-5-sulfonic acid?
The canonical SMILES for 3-oxaldehydoyl-2-phenylbenzimidazole-5-sulfonic acid is O=CC(=O)n1c(-c2ccccc2)nc2ccc(S(=O)(=O)O)cc21.
What is the InChIKey of 3-oxaldehydoyl-2-phenylbenzimidazole-5-sulfonic acid?
The InChIKey is WNWXDPZZCCMSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O5S/c18-9-14(19)17-13-8-11(23(20,21)22)6-7-12(13)16-15(17)10-4-2-1-3-5-10/h1-9H,(H,20,21,22).
What are the key properties of 3-oxaldehydoyl-2-phenylbenzimidazole-5-sulfonic acid?
3-oxaldehydoyl-2-phenylbenzimidazole-5-sulfonic acid has a molecular weight of 330.32 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxaldehydoyl-2-phenylbenzimidazole-5-sulfonic acid is sourced from PubChem (CID 174636468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).