(1-methylbenzimidazol-5-yl) 2-fluorobenzenesulfonate

C14H11FN2O3S — CID 90538347

IUPAC(1-methylbenzimidazol-5-yl) 2-fluorobenzenesulfonate
SMILESCn1cnc2cc(OS(=O)(=O)c3ccccc3F)ccc21
InChIInChI=1S/C14H11FN2O3S/c1-17-9-16-12-8-10(6-7-13(12)17)20-21(18,19)14-5-3-2-4-11(14)15/h2-9H,1H3
InChIKeyZDTSPXNDSRLJHK-UHFFFAOYSA-N
MW306.32 g/mol
LogP2.48
Rot. Bonds3

About (1-methylbenzimidazol-5-yl) 2-fluorobenzenesulfonate

(1-methylbenzimidazol-5-yl) 2-fluorobenzenesulfonate (PubChem CID 90538347) has the molecular formula C14H11FN2O3S and a molecular weight of 306.32 g/mol. Its IUPAC name is (1-methylbenzimidazol-5-yl) 2-fluorobenzenesulfonate.

Molecular Properties

Compound Name(1-methylbenzimidazol-5-yl) 2-fluorobenzenesulfonate
PubChem CID90538347
Molecular FormulaC14H11FN2O3S
Molecular Weight306.32 g/mol
Exact Mass306.05
IUPAC Name(1-methylbenzimidazol-5-yl) 2-fluorobenzenesulfonate
SMILESCn1cnc2cc(OS(=O)(=O)c3ccccc3F)ccc21
InChIInChI=1S/C14H11FN2O3S/c1-17-9-16-12-8-10(6-7-13(12)17)20-21(18,19)14-5-3-2-4-11(14)15/h2-9H,1H3
InChIKeyZDTSPXNDSRLJHK-UHFFFAOYSA-N
XLogP2.48
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1-methylbenzimidazol-5-yl) 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 (1-methylbenzimidazol-5-yl) 2-fluorobenzenesulfonate?
The IUPAC name of (1-methylbenzimidazol-5-yl) 2-fluorobenzenesulfonate (CID 90538347) is (1-methylbenzimidazol-5-yl) 2-fluorobenzenesulfonate.
What is the SMILES notation for (1-methylbenzimidazol-5-yl) 2-fluorobenzenesulfonate?
The canonical SMILES for (1-methylbenzimidazol-5-yl) 2-fluorobenzenesulfonate is Cn1cnc2cc(OS(=O)(=O)c3ccccc3F)ccc21.
What is the InChIKey of (1-methylbenzimidazol-5-yl) 2-fluorobenzenesulfonate?
The InChIKey is ZDTSPXNDSRLJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O3S/c1-17-9-16-12-8-10(6-7-13(12)17)20-21(18,19)14-5-3-2-4-11(14)15/h2-9H,1H3.
What are the key properties of (1-methylbenzimidazol-5-yl) 2-fluorobenzenesulfonate?
(1-methylbenzimidazol-5-yl) 2-fluorobenzenesulfonate has a molecular weight of 306.32 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylbenzimidazol-5-yl) 2-fluorobenzenesulfonate is sourced from PubChem (CID 90538347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).