2,6-di(18F)fluoro-4-[3-(3-(18F)fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl](18F3)phenol

C19H11F3O5S — CID 71555971

IUPAC2,6-di(18F)fluoro-4-[3-(3-(18F)fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl](18F3)phenol
SMILESO=S1(=O)OC(c2ccc(O)c([18F])c2)(c2cc([18F])c(O)c([18F])c2)c2ccccc21
InChIInChI=1S/C19H11F3O5S/c20-13-7-10(5-6-16(13)23)19(11-8-14(21)18(24)15(22)9-11)12-3-1-2-4-17(12)28(25,26)27-19/h1-9,23-24H/i20-1,21-1,22-1
InChIKeyRDFMEWBSJMCOIO-RBMXEHCHSA-N
MW405.36 g/mol
LogP3.53
Rot. Bonds2

About 2,6-di(18F)fluoro-4-[3-(3-(18F)fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl](18F3)phenol

2,6-di(18F)fluoro-4-[3-(3-(18F)fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl](18F3)phenol (PubChem CID 71555971) has the molecular formula C19H11F3O5S and a molecular weight of 405.36 g/mol. Its IUPAC name is 2,6-di(18F)fluoro-4-[3-(3-(18F)fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl](18F3)phenol.

Molecular Properties

Compound Name2,6-di(18F)fluoro-4-[3-(3-(18F)fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl](18F3)phenol
PubChem CID71555971
Molecular FormulaC19H11F3O5S
Molecular Weight405.36 g/mol
Exact Mass405.04
IUPAC Name2,6-di(18F)fluoro-4-[3-(3-(18F)fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl](18F3)phenol
SMILESO=S1(=O)OC(c2ccc(O)c([18F])c2)(c2cc([18F])c(O)c([18F])c2)c2ccccc21
InChIInChI=1S/C19H11F3O5S/c20-13-7-10(5-6-16(13)23)19(11-8-14(21)18(24)15(22)9-11)12-3-1-2-4-17(12)28(25,26)27-19/h1-9,23-24H/i20-1,21-1,22-1
InChIKeyRDFMEWBSJMCOIO-RBMXEHCHSA-N
XLogP3.53
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.36
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_sulfite_A(1)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2,6-di(18F)fluoro-4-[3-(3-(18F)fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl](18F3)phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,6-di(18F)fluoro-4-[3-(3-(18F)fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl](18F3)phenol?
The IUPAC name of 2,6-di(18F)fluoro-4-[3-(3-(18F)fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl](18F3)phenol (CID 71555971) is 2,6-di(18F)fluoro-4-[3-(3-(18F)fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl](18F3)phenol.
What is the SMILES notation for 2,6-di(18F)fluoro-4-[3-(3-(18F)fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl](18F3)phenol?
The canonical SMILES for 2,6-di(18F)fluoro-4-[3-(3-(18F)fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl](18F3)phenol is O=S1(=O)OC(c2ccc(O)c([18F])c2)(c2cc([18F])c(O)c([18F])c2)c2ccccc21.
What is the InChIKey of 2,6-di(18F)fluoro-4-[3-(3-(18F)fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl](18F3)phenol?
The InChIKey is RDFMEWBSJMCOIO-RBMXEHCHSA-N. The full InChI is InChI=1S/C19H11F3O5S/c20-13-7-10(5-6-16(13)23)19(11-8-14(21)18(24)15(22)9-11)12-3-1-2-4-17(12)28(25,26)27-19/h1-9,23-24H/i20-1,21-1,22-1.
What are the key properties of 2,6-di(18F)fluoro-4-[3-(3-(18F)fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl](18F3)phenol?
2,6-di(18F)fluoro-4-[3-(3-(18F)fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl](18F3)phenol has a molecular weight of 405.36 g/mol, XLogP of 3.53, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-di(18F)fluoro-4-[3-(3-(18F)fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl](18F3)phenol is sourced from PubChem (CID 71555971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).