3-(6-fluoro-2-pyridinyl)propyl 4-methylbenzenesulfonate

C15H16FNO3S — CID 166760395

IUPAC3-(6-fluoro-2-pyridinyl)propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCc2cccc(F)n2)cc1
InChIInChI=1S/C15H16FNO3S/c1-12-7-9-14(10-8-12)21(18,19)20-11-3-5-13-4-2-6-15(16)17-13/h2,4,6-10H,3,5,11H2,1H3
InChIKeySLENKSOOOWPFEA-UHFFFAOYSA-N
MW309.36 g/mol
LogP2.87
Rot. Bonds6

About 3-(6-fluoro-2-pyridinyl)propyl 4-methylbenzenesulfonate

3-(6-fluoro-2-pyridinyl)propyl 4-methylbenzenesulfonate (PubChem CID 166760395) has the molecular formula C15H16FNO3S and a molecular weight of 309.36 g/mol. Its IUPAC name is 3-(6-fluoro-2-pyridinyl)propyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-(6-fluoro-2-pyridinyl)propyl 4-methylbenzenesulfonate
PubChem CID166760395
Molecular FormulaC15H16FNO3S
Molecular Weight309.36 g/mol
Exact Mass309.08
IUPAC Name3-(6-fluoro-2-pyridinyl)propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCc2cccc(F)n2)cc1
InChIInChI=1S/C15H16FNO3S/c1-12-7-9-14(10-8-12)21(18,19)20-11-3-5-13-4-2-6-15(16)17-13/h2,4,6-10H,3,5,11H2,1H3
InChIKeySLENKSOOOWPFEA-UHFFFAOYSA-N
XLogP2.87
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 3-(6-fluoro-2-pyridinyl)propyl 4-methylbenzenesulfonate 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 3-(6-fluoro-2-pyridinyl)propyl 4-methylbenzenesulfonate?
The IUPAC name of 3-(6-fluoro-2-pyridinyl)propyl 4-methylbenzenesulfonate (CID 166760395) is 3-(6-fluoro-2-pyridinyl)propyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-(6-fluoro-2-pyridinyl)propyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-(6-fluoro-2-pyridinyl)propyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCc2cccc(F)n2)cc1.
What is the InChIKey of 3-(6-fluoro-2-pyridinyl)propyl 4-methylbenzenesulfonate?
The InChIKey is SLENKSOOOWPFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO3S/c1-12-7-9-14(10-8-12)21(18,19)20-11-3-5-13-4-2-6-15(16)17-13/h2,4,6-10H,3,5,11H2,1H3.
What are the key properties of 3-(6-fluoro-2-pyridinyl)propyl 4-methylbenzenesulfonate?
3-(6-fluoro-2-pyridinyl)propyl 4-methylbenzenesulfonate has a molecular weight of 309.36 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoro-2-pyridinyl)propyl 4-methylbenzenesulfonate is sourced from PubChem (CID 166760395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).