2-(2-(18F)fluoroethoxy)ethyl 4-methylbenzenesulfonate

C11H15FO4S — CID 71460920

IUPAC2-(2-(18F)fluoroethoxy)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOCC[18F])cc1
InChIInChI=1S/C11H15FO4S/c1-10-2-4-11(5-3-10)17(13,14)16-9-8-15-7-6-12/h2-5H,6-9H2,1H3/i12-1
InChIKeyVQTKDNCYXCDOSB-DWSYCVKZSA-N
MW261.30 g/mol
LogP1.69
Rot. Bonds7

About 2-(2-(18F)fluoroethoxy)ethyl 4-methylbenzenesulfonate

2-(2-(18F)fluoroethoxy)ethyl 4-methylbenzenesulfonate (PubChem CID 71460920) has the molecular formula C11H15FO4S and a molecular weight of 261.30 g/mol. Its IUPAC name is 2-(2-(18F)fluoroethoxy)ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(2-(18F)fluoroethoxy)ethyl 4-methylbenzenesulfonate
PubChem CID71460920
Molecular FormulaC11H15FO4S
Molecular Weight261.30 g/mol
Exact Mass261.07
IUPAC Name2-(2-(18F)fluoroethoxy)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOCC[18F])cc1
InChIInChI=1S/C11H15FO4S/c1-10-2-4-11(5-3-10)17(13,14)16-9-8-15-7-6-12/h2-5H,6-9H2,1H3/i12-1
InChIKeyVQTKDNCYXCDOSB-DWSYCVKZSA-N
XLogP1.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 51.69
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-(2-(18F)fluoroethoxy)ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-(2-(18F)fluoroethoxy)ethyl 4-methylbenzenesulfonate (CID 71460920) is 2-(2-(18F)fluoroethoxy)ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-(2-(18F)fluoroethoxy)ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-(2-(18F)fluoroethoxy)ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOCC[18F])cc1.
What is the InChIKey of 2-(2-(18F)fluoroethoxy)ethyl 4-methylbenzenesulfonate?
The InChIKey is VQTKDNCYXCDOSB-DWSYCVKZSA-N. The full InChI is InChI=1S/C11H15FO4S/c1-10-2-4-11(5-3-10)17(13,14)16-9-8-15-7-6-12/h2-5H,6-9H2,1H3/i12-1.
What are the key properties of 2-(2-(18F)fluoroethoxy)ethyl 4-methylbenzenesulfonate?
2-(2-(18F)fluoroethoxy)ethyl 4-methylbenzenesulfonate has a molecular weight of 261.30 g/mol, XLogP of 1.69, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-(18F)fluoroethoxy)ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 71460920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).