3H-benzimidazol-5-yl 4-fluorobenzenesulfonate

C13H9FN2O3S — CID 23181833

IUPAC3H-benzimidazol-5-yl 4-fluorobenzenesulfonate
SMILESO=S(=O)(Oc1ccc2nc[nH]c2c1)c1ccc(F)cc1
InChIInChI=1S/C13H9FN2O3S/c14-9-1-4-11(5-2-9)20(17,18)19-10-3-6-12-13(7-10)16-8-15-12/h1-8H,(H,15,16)
InChIKeyJDBYPVRFGUVFDD-UHFFFAOYSA-N
MW292.29 g/mol
LogP2.47
Rot. Bonds3

About 3H-benzimidazol-5-yl 4-fluorobenzenesulfonate

3H-benzimidazol-5-yl 4-fluorobenzenesulfonate (PubChem CID 23181833) has the molecular formula C13H9FN2O3S and a molecular weight of 292.29 g/mol. Its IUPAC name is 3H-benzimidazol-5-yl 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name3H-benzimidazol-5-yl 4-fluorobenzenesulfonate
PubChem CID23181833
Molecular FormulaC13H9FN2O3S
Molecular Weight292.29 g/mol
Exact Mass292.03
IUPAC Name3H-benzimidazol-5-yl 4-fluorobenzenesulfonate
SMILESO=S(=O)(Oc1ccc2nc[nH]c2c1)c1ccc(F)cc1
InChIInChI=1S/C13H9FN2O3S/c14-9-1-4-11(5-2-9)20(17,18)19-10-3-6-12-13(7-10)16-8-15-12/h1-8H,(H,15,16)
InChIKeyJDBYPVRFGUVFDD-UHFFFAOYSA-N
XLogP2.47
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3H-benzimidazol-5-yl 4-fluorobenzenesulfonate?
The IUPAC name of 3H-benzimidazol-5-yl 4-fluorobenzenesulfonate (CID 23181833) is 3H-benzimidazol-5-yl 4-fluorobenzenesulfonate.
What is the SMILES notation for 3H-benzimidazol-5-yl 4-fluorobenzenesulfonate?
The canonical SMILES for 3H-benzimidazol-5-yl 4-fluorobenzenesulfonate is O=S(=O)(Oc1ccc2nc[nH]c2c1)c1ccc(F)cc1.
What is the InChIKey of 3H-benzimidazol-5-yl 4-fluorobenzenesulfonate?
The InChIKey is JDBYPVRFGUVFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN2O3S/c14-9-1-4-11(5-2-9)20(17,18)19-10-3-6-12-13(7-10)16-8-15-12/h1-8H,(H,15,16).
What are the key properties of 3H-benzimidazol-5-yl 4-fluorobenzenesulfonate?
3H-benzimidazol-5-yl 4-fluorobenzenesulfonate has a molecular weight of 292.29 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-benzimidazol-5-yl 4-fluorobenzenesulfonate is sourced from PubChem (CID 23181833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).