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

C19H13FO5S — CID 71555906

IUPAC2-(18F)fluoro-4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl](18F)phenol
SMILESO=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)c([18F])c2)c2ccccc21
InChIInChI=1S/C19H13FO5S/c20-16-11-13(7-10-17(16)22)19(12-5-8-14(21)9-6-12)15-3-1-2-4-18(15)26(23,24)25-19/h1-11,21-22H/i20-1
InChIKeyJAYUFGYSXFXOSO-LRFGSCOBSA-N
MW371.38 g/mol
LogP3.25
Rot. Bonds2

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

2-(18F)fluoro-4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl](18F)phenol (PubChem CID 71555906) has the molecular formula C19H13FO5S and a molecular weight of 371.38 g/mol. Its IUPAC name is 2-(18F)fluoro-4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl](18F)phenol.

Molecular Properties

Compound Name2-(18F)fluoro-4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl](18F)phenol
PubChem CID71555906
Molecular FormulaC19H13FO5S
Molecular Weight371.38 g/mol
Exact Mass371.05
IUPAC Name2-(18F)fluoro-4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl](18F)phenol
SMILESO=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)c([18F])c2)c2ccccc21
InChIInChI=1S/C19H13FO5S/c20-16-11-13(7-10-17(16)22)19(12-5-8-14(21)9-6-12)15-3-1-2-4-18(15)26(23,24)25-19/h1-11,21-22H/i20-1
InChIKeyJAYUFGYSXFXOSO-LRFGSCOBSA-N
XLogP3.25
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 53.25
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(18F)fluoro-4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl](18F)phenol?
The IUPAC name of 2-(18F)fluoro-4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl](18F)phenol (CID 71555906) is 2-(18F)fluoro-4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl](18F)phenol.
What is the SMILES notation for 2-(18F)fluoro-4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl](18F)phenol?
The canonical SMILES for 2-(18F)fluoro-4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl](18F)phenol is O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)c([18F])c2)c2ccccc21.
What is the InChIKey of 2-(18F)fluoro-4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl](18F)phenol?
The InChIKey is JAYUFGYSXFXOSO-LRFGSCOBSA-N. The full InChI is InChI=1S/C19H13FO5S/c20-16-11-13(7-10-17(16)22)19(12-5-8-14(21)9-6-12)15-3-1-2-4-18(15)26(23,24)25-19/h1-11,21-22H/i20-1.
What are the key properties of 2-(18F)fluoro-4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl](18F)phenol?
2-(18F)fluoro-4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl](18F)phenol has a molecular weight of 371.38 g/mol, XLogP of 3.25, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(18F)fluoro-4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl](18F)phenol is sourced from PubChem (CID 71555906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).