2-[2-(2-(18F)fluoroethoxy)ethoxy]ethyl 4-methylbenzenesulfonate

C13H19FO5S — CID 71462616

IUPAC2-[2-(2-(18F)fluoroethoxy)ethoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOCCOCC[18F])cc1
InChIInChI=1S/C13H19FO5S/c1-12-2-4-13(5-3-12)20(15,16)19-11-10-18-9-8-17-7-6-14/h2-5H,6-11H2,1H3/i14-1
InChIKeyMHUIIHOKCRBQES-UMSOTBISSA-N
MW305.36 g/mol
LogP1.70
Rot. Bonds10

About 2-[2-(2-(18F)fluoroethoxy)ethoxy]ethyl 4-methylbenzenesulfonate

2-[2-(2-(18F)fluoroethoxy)ethoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 71462616) has the molecular formula C13H19FO5S and a molecular weight of 305.36 g/mol. Its IUPAC name is 2-[2-(2-(18F)fluoroethoxy)ethoxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[2-(2-(18F)fluoroethoxy)ethoxy]ethyl 4-methylbenzenesulfonate
PubChem CID71462616
Molecular FormulaC13H19FO5S
Molecular Weight305.36 g/mol
Exact Mass305.10
IUPAC Name2-[2-(2-(18F)fluoroethoxy)ethoxy]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCOCCOCC[18F])cc1
InChIInChI=1S/C13H19FO5S/c1-12-2-4-13(5-3-12)20(15,16)19-11-10-18-9-8-17-7-6-14/h2-5H,6-11H2,1H3/i14-1
InChIKeyMHUIIHOKCRBQES-UMSOTBISSA-N
XLogP1.70
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2-(18F)fluoroethoxy)ethoxy]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[2-(2-(18F)fluoroethoxy)ethoxy]ethyl 4-methylbenzenesulfonate (CID 71462616) is 2-[2-(2-(18F)fluoroethoxy)ethoxy]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[2-(2-(18F)fluoroethoxy)ethoxy]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[2-(2-(18F)fluoroethoxy)ethoxy]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOCCOCC[18F])cc1.
What is the InChIKey of 2-[2-(2-(18F)fluoroethoxy)ethoxy]ethyl 4-methylbenzenesulfonate?
The InChIKey is MHUIIHOKCRBQES-UMSOTBISSA-N. The full InChI is InChI=1S/C13H19FO5S/c1-12-2-4-13(5-3-12)20(15,16)19-11-10-18-9-8-17-7-6-14/h2-5H,6-11H2,1H3/i14-1.
What are the key properties of 2-[2-(2-(18F)fluoroethoxy)ethoxy]ethyl 4-methylbenzenesulfonate?
2-[2-(2-(18F)fluoroethoxy)ethoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 305.36 g/mol, XLogP of 1.70, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-(18F)fluoroethoxy)ethoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 71462616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).