2-(3-fluoropropoxy)ethyl methanesulfonate

C6H13FO4S — CID 139941159

IUPAC2-(3-fluoropropoxy)ethyl methanesulfonate
SMILESCS(=O)(=O)OCCOCCCF
InChIInChI=1S/C6H13FO4S/c1-12(8,9)11-6-5-10-4-2-3-7/h2-6H2,1H3
InChIKeyFWILXZHGDQIXLZ-UHFFFAOYSA-N
MW200.23 g/mol
LogP0.34
Rot. Bonds7

About 2-(3-fluoropropoxy)ethyl methanesulfonate

2-(3-fluoropropoxy)ethyl methanesulfonate (PubChem CID 139941159) has the molecular formula C6H13FO4S and a molecular weight of 200.23 g/mol. Its IUPAC name is 2-(3-fluoropropoxy)ethyl methanesulfonate.

Molecular Properties

Compound Name2-(3-fluoropropoxy)ethyl methanesulfonate
PubChem CID139941159
Molecular FormulaC6H13FO4S
Molecular Weight200.23 g/mol
Exact Mass200.05
IUPAC Name2-(3-fluoropropoxy)ethyl methanesulfonate
SMILESCS(=O)(=O)OCCOCCCF
InChIInChI=1S/C6H13FO4S/c1-12(8,9)11-6-5-10-4-2-3-7/h2-6H2,1H3
InChIKeyFWILXZHGDQIXLZ-UHFFFAOYSA-N
XLogP0.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoropropoxy)ethyl methanesulfonate?
The IUPAC name of 2-(3-fluoropropoxy)ethyl methanesulfonate (CID 139941159) is 2-(3-fluoropropoxy)ethyl methanesulfonate.
What is the SMILES notation for 2-(3-fluoropropoxy)ethyl methanesulfonate?
The canonical SMILES for 2-(3-fluoropropoxy)ethyl methanesulfonate is CS(=O)(=O)OCCOCCCF.
What is the InChIKey of 2-(3-fluoropropoxy)ethyl methanesulfonate?
The InChIKey is FWILXZHGDQIXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13FO4S/c1-12(8,9)11-6-5-10-4-2-3-7/h2-6H2,1H3.
What are the key properties of 2-(3-fluoropropoxy)ethyl methanesulfonate?
2-(3-fluoropropoxy)ethyl methanesulfonate has a molecular weight of 200.23 g/mol, XLogP of 0.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoropropoxy)ethyl methanesulfonate is sourced from PubChem (CID 139941159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).