(3,5-difluoro-2-methoxy-6-methyl-4-pyridinyl)methyl methanesulfonate

C9H11F2NO4S — CID 90163845

IUPAC(3,5-difluoro-2-methoxy-6-methyl-4-pyridinyl)methyl methanesulfonate
SMILESCOc1nc(C)c(F)c(COS(C)(=O)=O)c1F
InChIInChI=1S/C9H11F2NO4S/c1-5-7(10)6(4-16-17(3,13)14)8(11)9(12-5)15-2/h4H2,1-3H3
InChIKeyWLYZASPNCAUNSN-UHFFFAOYSA-N
MW267.25 g/mol
LogP1.15
Rot. Bonds4

About (3,5-difluoro-2-methoxy-6-methyl-4-pyridinyl)methyl methanesulfonate

(3,5-difluoro-2-methoxy-6-methyl-4-pyridinyl)methyl methanesulfonate (PubChem CID 90163845) has the molecular formula C9H11F2NO4S and a molecular weight of 267.25 g/mol. Its IUPAC name is (3,5-difluoro-2-methoxy-6-methyl-4-pyridinyl)methyl methanesulfonate.

Molecular Properties

Compound Name(3,5-difluoro-2-methoxy-6-methyl-4-pyridinyl)methyl methanesulfonate
PubChem CID90163845
Molecular FormulaC9H11F2NO4S
Molecular Weight267.25 g/mol
Exact Mass267.04
IUPAC Name(3,5-difluoro-2-methoxy-6-methyl-4-pyridinyl)methyl methanesulfonate
SMILESCOc1nc(C)c(F)c(COS(C)(=O)=O)c1F
InChIInChI=1S/C9H11F2NO4S/c1-5-7(10)6(4-16-17(3,13)14)8(11)9(12-5)15-2/h4H2,1-3H3
InChIKeyWLYZASPNCAUNSN-UHFFFAOYSA-N
XLogP1.15
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,5-difluoro-2-methoxy-6-methyl-4-pyridinyl)methyl methanesulfonate?
The IUPAC name of (3,5-difluoro-2-methoxy-6-methyl-4-pyridinyl)methyl methanesulfonate (CID 90163845) is (3,5-difluoro-2-methoxy-6-methyl-4-pyridinyl)methyl methanesulfonate.
What is the SMILES notation for (3,5-difluoro-2-methoxy-6-methyl-4-pyridinyl)methyl methanesulfonate?
The canonical SMILES for (3,5-difluoro-2-methoxy-6-methyl-4-pyridinyl)methyl methanesulfonate is COc1nc(C)c(F)c(COS(C)(=O)=O)c1F.
What is the InChIKey of (3,5-difluoro-2-methoxy-6-methyl-4-pyridinyl)methyl methanesulfonate?
The InChIKey is WLYZASPNCAUNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2NO4S/c1-5-7(10)6(4-16-17(3,13)14)8(11)9(12-5)15-2/h4H2,1-3H3.
What are the key properties of (3,5-difluoro-2-methoxy-6-methyl-4-pyridinyl)methyl methanesulfonate?
(3,5-difluoro-2-methoxy-6-methyl-4-pyridinyl)methyl methanesulfonate has a molecular weight of 267.25 g/mol, XLogP of 1.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluoro-2-methoxy-6-methyl-4-pyridinyl)methyl methanesulfonate is sourced from PubChem (CID 90163845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).