methyl 2-(4-fluorooxan-4-yl)ethanesulfonate

C8H15FO4S — CID 168873096

IUPACmethyl 2-(4-fluorooxan-4-yl)ethanesulfonate
SMILESCOS(=O)(=O)CCC1(F)CCOCC1
InChIInChI=1S/C8H15FO4S/c1-12-14(10,11)7-4-8(9)2-5-13-6-3-8/h2-7H2,1H3
InChIKeyIGLHSWRSZDBJBJ-UHFFFAOYSA-N
MW226.27 g/mol
LogP0.87
Rot. Bonds4

About methyl 2-(4-fluorooxan-4-yl)ethanesulfonate

methyl 2-(4-fluorooxan-4-yl)ethanesulfonate (PubChem CID 168873096) has the molecular formula C8H15FO4S and a molecular weight of 226.27 g/mol. Its IUPAC name is methyl 2-(4-fluorooxan-4-yl)ethanesulfonate.

Molecular Properties

Compound Namemethyl 2-(4-fluorooxan-4-yl)ethanesulfonate
PubChem CID168873096
Molecular FormulaC8H15FO4S
Molecular Weight226.27 g/mol
Exact Mass226.07
IUPAC Namemethyl 2-(4-fluorooxan-4-yl)ethanesulfonate
SMILESCOS(=O)(=O)CCC1(F)CCOCC1
InChIInChI=1S/C8H15FO4S/c1-12-14(10,11)7-4-8(9)2-5-13-6-3-8/h2-7H2,1H3
InChIKeyIGLHSWRSZDBJBJ-UHFFFAOYSA-N
XLogP0.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl 2-(4-fluorooxan-4-yl)ethanesulfonate?
The IUPAC name of methyl 2-(4-fluorooxan-4-yl)ethanesulfonate (CID 168873096) is methyl 2-(4-fluorooxan-4-yl)ethanesulfonate.
What is the SMILES notation for methyl 2-(4-fluorooxan-4-yl)ethanesulfonate?
The canonical SMILES for methyl 2-(4-fluorooxan-4-yl)ethanesulfonate is COS(=O)(=O)CCC1(F)CCOCC1.
What is the InChIKey of methyl 2-(4-fluorooxan-4-yl)ethanesulfonate?
The InChIKey is IGLHSWRSZDBJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15FO4S/c1-12-14(10,11)7-4-8(9)2-5-13-6-3-8/h2-7H2,1H3.
What are the key properties of methyl 2-(4-fluorooxan-4-yl)ethanesulfonate?
methyl 2-(4-fluorooxan-4-yl)ethanesulfonate has a molecular weight of 226.27 g/mol, XLogP of 0.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-fluorooxan-4-yl)ethanesulfonate is sourced from PubChem (CID 168873096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).