[6-(fluoromethyl)-2-pyridinyl] 4-methylbenzenesulfonate

C13H12FNO3S — CID 10401461

IUPAC[6-(fluoromethyl)-2-pyridinyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cccc(CF)n2)cc1
InChIInChI=1S/C13H12FNO3S/c1-10-5-7-12(8-6-10)19(16,17)18-13-4-2-3-11(9-14)15-13/h2-8H,9H2,1H3
InChIKeyTULKFWLWTIMZBY-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.63
Rot. Bonds4

About [6-(fluoromethyl)-2-pyridinyl] 4-methylbenzenesulfonate

[6-(fluoromethyl)-2-pyridinyl] 4-methylbenzenesulfonate (PubChem CID 10401461) has the molecular formula C13H12FNO3S and a molecular weight of 281.31 g/mol. Its IUPAC name is [6-(fluoromethyl)-2-pyridinyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[6-(fluoromethyl)-2-pyridinyl] 4-methylbenzenesulfonate
PubChem CID10401461
Molecular FormulaC13H12FNO3S
Molecular Weight281.31 g/mol
Exact Mass281.05
IUPAC Name[6-(fluoromethyl)-2-pyridinyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cccc(CF)n2)cc1
InChIInChI=1S/C13H12FNO3S/c1-10-5-7-12(8-6-10)19(16,17)18-13-4-2-3-11(9-14)15-13/h2-8H,9H2,1H3
InChIKeyTULKFWLWTIMZBY-UHFFFAOYSA-N
XLogP2.63
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [6-(fluoromethyl)-2-pyridinyl] 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

Related Compounds

(6-methoxypyridazin-3-yl) 4-methylbenzenesulfonate
CID 121013633
[1-(4-methylphenyl)sulfonyloxyisoquinolin-3-yl] 4-methylbenzenesulfonate
CID 135076488
(6-formyl-2-pyridinyl)methyl 4-methylbenzenesulfonate
CID 90419545
(3-ethylphenyl) 4-methylbenzenesulfonate
CID 18424481
(6-methyl-2-phenylpyrimidin-4-yl) 4-methylbenzenesulfonate
CID 132606617
(4,6-dimethylpyrimidin-2-yl) 4-methylbenzenesulfonate
CID 2306589
(5-iodo-2-pyridinyl) 4-methylbenzenesulfonate
CID 102414678
(5-bromo-2-pyridinyl) 4-methylbenzenesulfonate
CID 52921066
[6-methyl-2-(3-methylanilino)pyrimidin-4-yl] 4-methylbenzenesulfonate
CID 139241124
[3-(2-methylpropyl)phenyl] 4-methylbenzenesulfonate
CID 87697587
[3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 168719745
[4-(pyridazin-3-ylmethylsulfonyl)phenyl] 4-methylbenzenesulfonate
CID 19759091

Frequently Asked Questions

What is the IUPAC name of [6-(fluoromethyl)-2-pyridinyl] 4-methylbenzenesulfonate?
The IUPAC name of [6-(fluoromethyl)-2-pyridinyl] 4-methylbenzenesulfonate (CID 10401461) is [6-(fluoromethyl)-2-pyridinyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [6-(fluoromethyl)-2-pyridinyl] 4-methylbenzenesulfonate?
The canonical SMILES for [6-(fluoromethyl)-2-pyridinyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2cccc(CF)n2)cc1.
What is the InChIKey of [6-(fluoromethyl)-2-pyridinyl] 4-methylbenzenesulfonate?
The InChIKey is TULKFWLWTIMZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO3S/c1-10-5-7-12(8-6-10)19(16,17)18-13-4-2-3-11(9-14)15-13/h2-8H,9H2,1H3.
What are the key properties of [6-(fluoromethyl)-2-pyridinyl] 4-methylbenzenesulfonate?
[6-(fluoromethyl)-2-pyridinyl] 4-methylbenzenesulfonate has a molecular weight of 281.31 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(fluoromethyl)-2-pyridinyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10401461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).