(3,5-difluoro-2-pyridinyl)methyl 4-methylbenzenesulfonate

C13H11F2NO3S — CID 86675112

IUPAC(3,5-difluoro-2-pyridinyl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCc2ncc(F)cc2F)cc1
InChIInChI=1S/C13H11F2NO3S/c1-9-2-4-11(5-3-9)20(17,18)19-8-13-12(15)6-10(14)7-16-13/h2-7H,8H2,1H3
InChIKeyFPGNKTYUFQTNAT-UHFFFAOYSA-N
MW299.30 g/mol
LogP2.57
Rot. Bonds4

About (3,5-difluoro-2-pyridinyl)methyl 4-methylbenzenesulfonate

(3,5-difluoro-2-pyridinyl)methyl 4-methylbenzenesulfonate (PubChem CID 86675112) has the molecular formula C13H11F2NO3S and a molecular weight of 299.30 g/mol. Its IUPAC name is (3,5-difluoro-2-pyridinyl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3,5-difluoro-2-pyridinyl)methyl 4-methylbenzenesulfonate
PubChem CID86675112
Molecular FormulaC13H11F2NO3S
Molecular Weight299.30 g/mol
Exact Mass299.04
IUPAC Name(3,5-difluoro-2-pyridinyl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCc2ncc(F)cc2F)cc1
InChIInChI=1S/C13H11F2NO3S/c1-9-2-4-11(5-3-9)20(17,18)19-8-13-12(15)6-10(14)7-16-13/h2-7H,8H2,1H3
InChIKeyFPGNKTYUFQTNAT-UHFFFAOYSA-N
XLogP2.57
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3,5-difluoro-2-pyridinyl)methyl 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 (3,5-difluoro-2-pyridinyl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (3,5-difluoro-2-pyridinyl)methyl 4-methylbenzenesulfonate (CID 86675112) is (3,5-difluoro-2-pyridinyl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (3,5-difluoro-2-pyridinyl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (3,5-difluoro-2-pyridinyl)methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCc2ncc(F)cc2F)cc1.
What is the InChIKey of (3,5-difluoro-2-pyridinyl)methyl 4-methylbenzenesulfonate?
The InChIKey is FPGNKTYUFQTNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2NO3S/c1-9-2-4-11(5-3-9)20(17,18)19-8-13-12(15)6-10(14)7-16-13/h2-7H,8H2,1H3.
What are the key properties of (3,5-difluoro-2-pyridinyl)methyl 4-methylbenzenesulfonate?
(3,5-difluoro-2-pyridinyl)methyl 4-methylbenzenesulfonate has a molecular weight of 299.30 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluoro-2-pyridinyl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 86675112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).