2-phenyl-2,3-dihydrobenzimidazole-1-sulfonic acid

C13H12N2O3S — CID 175445519

IUPAC2-phenyl-2,3-dihydrobenzimidazole-1-sulfonic acid
SMILESO=S(=O)(O)N1c2ccccc2NC1c1ccccc1
InChIInChI=1S/C13H12N2O3S/c16-19(17,18)15-12-9-5-4-8-11(12)14-13(15)10-6-2-1-3-7-10/h1-9,13-14H,(H,16,17,18)
InChIKeyKWGAJKZMJXMFJP-UHFFFAOYSA-N
MW276.32 g/mol
LogP2.42
Rot. Bonds2

About 2-phenyl-2,3-dihydrobenzimidazole-1-sulfonic acid

2-phenyl-2,3-dihydrobenzimidazole-1-sulfonic acid (PubChem CID 175445519) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is 2-phenyl-2,3-dihydrobenzimidazole-1-sulfonic acid.

Molecular Properties

Compound Name2-phenyl-2,3-dihydrobenzimidazole-1-sulfonic acid
PubChem CID175445519
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Name2-phenyl-2,3-dihydrobenzimidazole-1-sulfonic acid
SMILESO=S(=O)(O)N1c2ccccc2NC1c1ccccc1
InChIInChI=1S/C13H12N2O3S/c16-19(17,18)15-12-9-5-4-8-11(12)14-13(15)10-6-2-1-3-7-10/h1-9,13-14H,(H,16,17,18)
InChIKeyKWGAJKZMJXMFJP-UHFFFAOYSA-N
XLogP2.42
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 52.42
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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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2,3-dihydrobenzimidazole-1-sulfonic acid?
The IUPAC name of 2-phenyl-2,3-dihydrobenzimidazole-1-sulfonic acid (CID 175445519) is 2-phenyl-2,3-dihydrobenzimidazole-1-sulfonic acid.
What is the SMILES notation for 2-phenyl-2,3-dihydrobenzimidazole-1-sulfonic acid?
The canonical SMILES for 2-phenyl-2,3-dihydrobenzimidazole-1-sulfonic acid is O=S(=O)(O)N1c2ccccc2NC1c1ccccc1.
What is the InChIKey of 2-phenyl-2,3-dihydrobenzimidazole-1-sulfonic acid?
The InChIKey is KWGAJKZMJXMFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c16-19(17,18)15-12-9-5-4-8-11(12)14-13(15)10-6-2-1-3-7-10/h1-9,13-14H,(H,16,17,18).
What are the key properties of 2-phenyl-2,3-dihydrobenzimidazole-1-sulfonic acid?
2-phenyl-2,3-dihydrobenzimidazole-1-sulfonic acid has a molecular weight of 276.32 g/mol, XLogP of 2.42, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2,3-dihydrobenzimidazole-1-sulfonic acid is sourced from PubChem (CID 175445519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).