5,6-dichloro-1H-benzimidazole-2-sulfonic acid

C7H4Cl2N2O3S — CID 10038589

IUPAC5,6-dichloro-1H-benzimidazole-2-sulfonic acid
SMILESO=S(=O)(O)c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIInChI=1S/C7H4Cl2N2O3S/c8-3-1-5-6(2-4(3)9)11-7(10-5)15(12,13)14/h1-2H,(H,10,11)(H,12,13,14)
InChIKeyVFTHYOBZVUDLQA-UHFFFAOYSA-N
MW267.09 g/mol
LogP2.12
Rot. Bonds1

About 5,6-dichloro-1H-benzimidazole-2-sulfonic acid

5,6-dichloro-1H-benzimidazole-2-sulfonic acid (PubChem CID 10038589) has the molecular formula C7H4Cl2N2O3S and a molecular weight of 267.09 g/mol. Its IUPAC name is 5,6-dichloro-1H-benzimidazole-2-sulfonic acid.

Molecular Properties

Compound Name5,6-dichloro-1H-benzimidazole-2-sulfonic acid
PubChem CID10038589
Molecular FormulaC7H4Cl2N2O3S
Molecular Weight267.09 g/mol
Exact Mass265.93
IUPAC Name5,6-dichloro-1H-benzimidazole-2-sulfonic acid
SMILESO=S(=O)(O)c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIInChI=1S/C7H4Cl2N2O3S/c8-3-1-5-6(2-4(3)9)11-7(10-5)15(12,13)14/h1-2H,(H,10,11)(H,12,13,14)
InChIKeyVFTHYOBZVUDLQA-UHFFFAOYSA-N
XLogP2.12
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.09
LogP ≤ 52.12
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 5,6-dichloro-1H-benzimidazole-2-sulfonic acid?
The IUPAC name of 5,6-dichloro-1H-benzimidazole-2-sulfonic acid (CID 10038589) is 5,6-dichloro-1H-benzimidazole-2-sulfonic acid.
What is the SMILES notation for 5,6-dichloro-1H-benzimidazole-2-sulfonic acid?
The canonical SMILES for 5,6-dichloro-1H-benzimidazole-2-sulfonic acid is O=S(=O)(O)c1nc2cc(Cl)c(Cl)cc2[nH]1.
What is the InChIKey of 5,6-dichloro-1H-benzimidazole-2-sulfonic acid?
The InChIKey is VFTHYOBZVUDLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4Cl2N2O3S/c8-3-1-5-6(2-4(3)9)11-7(10-5)15(12,13)14/h1-2H,(H,10,11)(H,12,13,14).
What are the key properties of 5,6-dichloro-1H-benzimidazole-2-sulfonic acid?
5,6-dichloro-1H-benzimidazole-2-sulfonic acid has a molecular weight of 267.09 g/mol, XLogP of 2.12, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-1H-benzimidazole-2-sulfonic acid is sourced from PubChem (CID 10038589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).