1-(6-fluoro-2-pyridinyl)propyl 4-methylbenzenesulfonate

C15H16FNO3S — CID 166760393

IUPAC1-(6-fluoro-2-pyridinyl)propyl 4-methylbenzenesulfonate
SMILESCCC(OS(=O)(=O)c1ccc(C)cc1)c1cccc(F)n1
InChIInChI=1S/C15H16FNO3S/c1-3-14(13-5-4-6-15(16)17-13)20-21(18,19)12-9-7-11(2)8-10-12/h4-10,14H,3H2,1-2H3
InChIKeyYONHLEPBHSNEQD-UHFFFAOYSA-N
MW309.36 g/mol
LogP3.39
Rot. Bonds5

About 1-(6-fluoro-2-pyridinyl)propyl 4-methylbenzenesulfonate

1-(6-fluoro-2-pyridinyl)propyl 4-methylbenzenesulfonate (PubChem CID 166760393) has the molecular formula C15H16FNO3S and a molecular weight of 309.36 g/mol. Its IUPAC name is 1-(6-fluoro-2-pyridinyl)propyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name1-(6-fluoro-2-pyridinyl)propyl 4-methylbenzenesulfonate
PubChem CID166760393
Molecular FormulaC15H16FNO3S
Molecular Weight309.36 g/mol
Exact Mass309.08
IUPAC Name1-(6-fluoro-2-pyridinyl)propyl 4-methylbenzenesulfonate
SMILESCCC(OS(=O)(=O)c1ccc(C)cc1)c1cccc(F)n1
InChIInChI=1S/C15H16FNO3S/c1-3-14(13-5-4-6-15(16)17-13)20-21(18,19)12-9-7-11(2)8-10-12/h4-10,14H,3H2,1-2H3
InChIKeyYONHLEPBHSNEQD-UHFFFAOYSA-N
XLogP3.39
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-N-(4-fluorophenyl)benzenesulfonamide
CID 56943198
(1,1,1-Trifluoro-2-pyridin-2-yl-4-trimethylsilylbutan-2-yl) 4-methylbenzenesulfonate
CID 166438366
2,6-Bis(tosyloxymethyl)pyridine
CID 561387
Quinolin-2-ylmethyl 4-methylbenzenesulfonate
CID 7064002
2-Pyridylmethyl toluene-4-sulfonate
CID 9179341
(6-Methyl-2-pyridinyl) 4-methylbenzenesulfonate
CID 23349464
(6-(Hydroxymethyl)pyridin-2-yl)methyl 4-methylbenzenesulfonate
CID 90419547
[4-Methyl-6-(trifluoromethyl)pyridin-2-yl] 4-methylbenzenesulfonate
CID 11984129
4-[6-(1,2-dihydroxyethyl)-2-pyridinyl]-N-(4-fluorophenyl)benzenesulfonamide
CID 66799657
(3,5-Difluoropyridin-2-yl)methyl 4-methylbenzenesulfonate
CID 86675112
1-(5-Fluoro-6-methyl-2-pyridinyl)ethyl methanesulfonate
CID 88275080
1-(5-Fluoro-2-pyridinyl)ethyl 4-methylbenzenesulfonate
CID 89394289

Frequently Asked Questions

What is the IUPAC name of 1-(6-fluoro-2-pyridinyl)propyl 4-methylbenzenesulfonate?
The IUPAC name of 1-(6-fluoro-2-pyridinyl)propyl 4-methylbenzenesulfonate (CID 166760393) is 1-(6-fluoro-2-pyridinyl)propyl 4-methylbenzenesulfonate.
What is the SMILES notation for 1-(6-fluoro-2-pyridinyl)propyl 4-methylbenzenesulfonate?
The canonical SMILES for 1-(6-fluoro-2-pyridinyl)propyl 4-methylbenzenesulfonate is CCC(OS(=O)(=O)c1ccc(C)cc1)c1cccc(F)n1.
What is the InChIKey of 1-(6-fluoro-2-pyridinyl)propyl 4-methylbenzenesulfonate?
The InChIKey is YONHLEPBHSNEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO3S/c1-3-14(13-5-4-6-15(16)17-13)20-21(18,19)12-9-7-11(2)8-10-12/h4-10,14H,3H2,1-2H3.
What are the key properties of 1-(6-fluoro-2-pyridinyl)propyl 4-methylbenzenesulfonate?
1-(6-fluoro-2-pyridinyl)propyl 4-methylbenzenesulfonate has a molecular weight of 309.36 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoro-2-pyridinyl)propyl 4-methylbenzenesulfonate is sourced from PubChem (CID 166760393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).