[3-fluoro-2-(methoxymethoxy)propyl] 4-methylbenzenesulfonate

C12H17FO5S — CID 18963236

IUPAC[3-fluoro-2-(methoxymethoxy)propyl] 4-methylbenzenesulfonate
SMILESCOCOC(CF)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H17FO5S/c1-10-3-5-12(6-4-10)19(14,15)18-8-11(7-13)17-9-16-2/h3-6,11H,7-9H2,1-2H3
InChIKeyGXDHFHKNWZEFGF-UHFFFAOYSA-N
MW292.33 g/mol
LogP1.66
Rot. Bonds8

About [3-fluoro-2-(methoxymethoxy)propyl] 4-methylbenzenesulfonate

[3-fluoro-2-(methoxymethoxy)propyl] 4-methylbenzenesulfonate (PubChem CID 18963236) has the molecular formula C12H17FO5S and a molecular weight of 292.33 g/mol. Its IUPAC name is [3-fluoro-2-(methoxymethoxy)propyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-fluoro-2-(methoxymethoxy)propyl] 4-methylbenzenesulfonate
PubChem CID18963236
Molecular FormulaC12H17FO5S
Molecular Weight292.33 g/mol
Exact Mass292.08
IUPAC Name[3-fluoro-2-(methoxymethoxy)propyl] 4-methylbenzenesulfonate
SMILESCOCOC(CF)COS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H17FO5S/c1-10-3-5-12(6-4-10)19(14,15)18-8-11(7-13)17-9-16-2/h3-6,11H,7-9H2,1-2H3
InChIKeyGXDHFHKNWZEFGF-UHFFFAOYSA-N
XLogP1.66
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-2-(methoxymethoxy)propyl] 4-methylbenzenesulfonate?
The IUPAC name of [3-fluoro-2-(methoxymethoxy)propyl] 4-methylbenzenesulfonate (CID 18963236) is [3-fluoro-2-(methoxymethoxy)propyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-fluoro-2-(methoxymethoxy)propyl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-fluoro-2-(methoxymethoxy)propyl] 4-methylbenzenesulfonate is COCOC(CF)COS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [3-fluoro-2-(methoxymethoxy)propyl] 4-methylbenzenesulfonate?
The InChIKey is GXDHFHKNWZEFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FO5S/c1-10-3-5-12(6-4-10)19(14,15)18-8-11(7-13)17-9-16-2/h3-6,11H,7-9H2,1-2H3.
What are the key properties of [3-fluoro-2-(methoxymethoxy)propyl] 4-methylbenzenesulfonate?
[3-fluoro-2-(methoxymethoxy)propyl] 4-methylbenzenesulfonate has a molecular weight of 292.33 g/mol, XLogP of 1.66, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-2-(methoxymethoxy)propyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 18963236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).