[5-fluoro-3-(methoxymethyl)-2-pyridinyl]methyl methanesulfonate

C9H12FNO4S — CID 134249111

IUPAC[5-fluoro-3-(methoxymethyl)-2-pyridinyl]methyl methanesulfonate
SMILESCOCc1cc(F)cnc1COS(C)(=O)=O
InChIInChI=1S/C9H12FNO4S/c1-14-5-7-3-8(10)4-11-9(7)6-15-16(2,12)13/h3-4H,5-6H2,1-2H3
InChIKeyVHGFJXKLJYJKRF-UHFFFAOYSA-N
MW249.26 g/mol
LogP0.84
Rot. Bonds5

About [5-fluoro-3-(methoxymethyl)-2-pyridinyl]methyl methanesulfonate

[5-fluoro-3-(methoxymethyl)-2-pyridinyl]methyl methanesulfonate (PubChem CID 134249111) has the molecular formula C9H12FNO4S and a molecular weight of 249.26 g/mol. Its IUPAC name is [5-fluoro-3-(methoxymethyl)-2-pyridinyl]methyl methanesulfonate.

Molecular Properties

Compound Name[5-fluoro-3-(methoxymethyl)-2-pyridinyl]methyl methanesulfonate
PubChem CID134249111
Molecular FormulaC9H12FNO4S
Molecular Weight249.26 g/mol
Exact Mass249.05
IUPAC Name[5-fluoro-3-(methoxymethyl)-2-pyridinyl]methyl methanesulfonate
SMILESCOCc1cc(F)cnc1COS(C)(=O)=O
InChIInChI=1S/C9H12FNO4S/c1-14-5-7-3-8(10)4-11-9(7)6-15-16(2,12)13/h3-4H,5-6H2,1-2H3
InChIKeyVHGFJXKLJYJKRF-UHFFFAOYSA-N
XLogP0.84
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.26
LogP ≤ 50.84
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 [5-fluoro-3-(methoxymethyl)-2-pyridinyl]methyl methanesulfonate?
The IUPAC name of [5-fluoro-3-(methoxymethyl)-2-pyridinyl]methyl methanesulfonate (CID 134249111) is [5-fluoro-3-(methoxymethyl)-2-pyridinyl]methyl methanesulfonate.
What is the SMILES notation for [5-fluoro-3-(methoxymethyl)-2-pyridinyl]methyl methanesulfonate?
The canonical SMILES for [5-fluoro-3-(methoxymethyl)-2-pyridinyl]methyl methanesulfonate is COCc1cc(F)cnc1COS(C)(=O)=O.
What is the InChIKey of [5-fluoro-3-(methoxymethyl)-2-pyridinyl]methyl methanesulfonate?
The InChIKey is VHGFJXKLJYJKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FNO4S/c1-14-5-7-3-8(10)4-11-9(7)6-15-16(2,12)13/h3-4H,5-6H2,1-2H3.
What are the key properties of [5-fluoro-3-(methoxymethyl)-2-pyridinyl]methyl methanesulfonate?
[5-fluoro-3-(methoxymethyl)-2-pyridinyl]methyl methanesulfonate has a molecular weight of 249.26 g/mol, XLogP of 0.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-3-(methoxymethyl)-2-pyridinyl]methyl methanesulfonate is sourced from PubChem (CID 134249111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).