2-(18F)fluoroethyl 3,4-dibromobenzenesulfonate

C8H7Br2FO3S — CID 11667659

IUPAC2-(18F)fluoroethyl 3,4-dibromobenzenesulfonate
SMILESO=S(=O)(OCC[18F])c1ccc(Br)c(Br)c1
InChIInChI=1S/C8H7Br2FO3S/c9-7-2-1-6(5-8(7)10)15(12,13)14-4-3-11/h1-2,5H,3-4H2/i11-1
InChIKeyUFSWOINJLFJUOZ-KXMUYVCJSA-N
MW361.02 g/mol
LogP2.89
Rot. Bonds4

About 2-(18F)fluoroethyl 3,4-dibromobenzenesulfonate

2-(18F)fluoroethyl 3,4-dibromobenzenesulfonate (PubChem CID 11667659) has the molecular formula C8H7Br2FO3S and a molecular weight of 361.02 g/mol. Its IUPAC name is 2-(18F)fluoroethyl 3,4-dibromobenzenesulfonate.

Molecular Properties

Compound Name2-(18F)fluoroethyl 3,4-dibromobenzenesulfonate
PubChem CID11667659
Molecular FormulaC8H7Br2FO3S
Molecular Weight361.02 g/mol
Exact Mass358.85
IUPAC Name2-(18F)fluoroethyl 3,4-dibromobenzenesulfonate
SMILESO=S(=O)(OCC[18F])c1ccc(Br)c(Br)c1
InChIInChI=1S/C8H7Br2FO3S/c9-7-2-1-6(5-8(7)10)15(12,13)14-4-3-11/h1-2,5H,3-4H2/i11-1
InChIKeyUFSWOINJLFJUOZ-KXMUYVCJSA-N
XLogP2.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.02
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-(18F)fluoroethyl 3,4-dibromobenzenesulfonate?
The IUPAC name of 2-(18F)fluoroethyl 3,4-dibromobenzenesulfonate (CID 11667659) is 2-(18F)fluoroethyl 3,4-dibromobenzenesulfonate.
What is the SMILES notation for 2-(18F)fluoroethyl 3,4-dibromobenzenesulfonate?
The canonical SMILES for 2-(18F)fluoroethyl 3,4-dibromobenzenesulfonate is O=S(=O)(OCC[18F])c1ccc(Br)c(Br)c1.
What is the InChIKey of 2-(18F)fluoroethyl 3,4-dibromobenzenesulfonate?
The InChIKey is UFSWOINJLFJUOZ-KXMUYVCJSA-N. The full InChI is InChI=1S/C8H7Br2FO3S/c9-7-2-1-6(5-8(7)10)15(12,13)14-4-3-11/h1-2,5H,3-4H2/i11-1.
What are the key properties of 2-(18F)fluoroethyl 3,4-dibromobenzenesulfonate?
2-(18F)fluoroethyl 3,4-dibromobenzenesulfonate has a molecular weight of 361.02 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(18F)fluoroethyl 3,4-dibromobenzenesulfonate is sourced from PubChem (CID 11667659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).