(4-imidazol-1-ylphenyl) 2-fluorobenzenesulfonate

C15H11FN2O3S — CID 31391458

IUPAC(4-imidazol-1-ylphenyl) 2-fluorobenzenesulfonate
SMILESO=S(=O)(Oc1ccc(-n2ccnc2)cc1)c1ccccc1F
InChIInChI=1S/C15H11FN2O3S/c16-14-3-1-2-4-15(14)22(19,20)21-13-7-5-12(6-8-13)18-10-9-17-11-18/h1-11H
InChIKeyNUNVWVJXQDBMKY-UHFFFAOYSA-N
MW318.33 g/mol
LogP2.78
Rot. Bonds4

About (4-imidazol-1-ylphenyl) 2-fluorobenzenesulfonate

(4-imidazol-1-ylphenyl) 2-fluorobenzenesulfonate (PubChem CID 31391458) has the molecular formula C15H11FN2O3S and a molecular weight of 318.33 g/mol. Its IUPAC name is (4-imidazol-1-ylphenyl) 2-fluorobenzenesulfonate.

Molecular Properties

Compound Name(4-imidazol-1-ylphenyl) 2-fluorobenzenesulfonate
PubChem CID31391458
Molecular FormulaC15H11FN2O3S
Molecular Weight318.33 g/mol
Exact Mass318.05
IUPAC Name(4-imidazol-1-ylphenyl) 2-fluorobenzenesulfonate
SMILESO=S(=O)(Oc1ccc(-n2ccnc2)cc1)c1ccccc1F
InChIInChI=1S/C15H11FN2O3S/c16-14-3-1-2-4-15(14)22(19,20)21-13-7-5-12(6-8-13)18-10-9-17-11-18/h1-11H
InChIKeyNUNVWVJXQDBMKY-UHFFFAOYSA-N
XLogP2.78
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4-imidazol-1-ylphenyl) 2-fluorobenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-imidazol-1-ylphenyl) 2-fluorobenzenesulfonate?
The IUPAC name of (4-imidazol-1-ylphenyl) 2-fluorobenzenesulfonate (CID 31391458) is (4-imidazol-1-ylphenyl) 2-fluorobenzenesulfonate.
What is the SMILES notation for (4-imidazol-1-ylphenyl) 2-fluorobenzenesulfonate?
The canonical SMILES for (4-imidazol-1-ylphenyl) 2-fluorobenzenesulfonate is O=S(=O)(Oc1ccc(-n2ccnc2)cc1)c1ccccc1F.
What is the InChIKey of (4-imidazol-1-ylphenyl) 2-fluorobenzenesulfonate?
The InChIKey is NUNVWVJXQDBMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O3S/c16-14-3-1-2-4-15(14)22(19,20)21-13-7-5-12(6-8-13)18-10-9-17-11-18/h1-11H.
What are the key properties of (4-imidazol-1-ylphenyl) 2-fluorobenzenesulfonate?
(4-imidazol-1-ylphenyl) 2-fluorobenzenesulfonate has a molecular weight of 318.33 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-imidazol-1-ylphenyl) 2-fluorobenzenesulfonate is sourced from PubChem (CID 31391458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).