4-[3-(3,5-di(18F)fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-2,6-di(18F)fluoro(18F4)phenol

C19H10F4O5S — CID 71555972

IUPAC4-[3-(3,5-di(18F)fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-2,6-di(18F)fluoro(18F4)phenol
SMILESO=S1(=O)OC(c2cc([18F])c(O)c([18F])c2)(c2cc([18F])c(O)c([18F])c2)c2ccccc21
InChIInChI=1S/C19H10F4O5S/c20-12-5-9(6-13(21)17(12)24)19(10-7-14(22)18(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28-19/h1-8,24-25H/i20-1,21-1,22-1,23-1
InChIKeyXLMVSHSPAXQMMZ-PJVUUPPDSA-N
MW422.35 g/mol
LogP3.66
Rot. Bonds2

About 4-[3-(3,5-di(18F)fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-2,6-di(18F)fluoro(18F4)phenol

4-[3-(3,5-di(18F)fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-2,6-di(18F)fluoro(18F4)phenol (PubChem CID 71555972) has the molecular formula C19H10F4O5S and a molecular weight of 422.35 g/mol. Its IUPAC name is 4-[3-(3,5-di(18F)fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-2,6-di(18F)fluoro(18F4)phenol.

Molecular Properties

Compound Name4-[3-(3,5-di(18F)fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-2,6-di(18F)fluoro(18F4)phenol
PubChem CID71555972
Molecular FormulaC19H10F4O5S
Molecular Weight422.35 g/mol
Exact Mass422.03
IUPAC Name4-[3-(3,5-di(18F)fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-2,6-di(18F)fluoro(18F4)phenol
SMILESO=S1(=O)OC(c2cc([18F])c(O)c([18F])c2)(c2cc([18F])c(O)c([18F])c2)c2ccccc21
InChIInChI=1S/C19H10F4O5S/c20-12-5-9(6-13(21)17(12)24)19(10-7-14(22)18(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28-19/h1-8,24-25H/i20-1,21-1,22-1,23-1
InChIKeyXLMVSHSPAXQMMZ-PJVUUPPDSA-N
XLogP3.66
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.35
LogP ≤ 53.66
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 4-[3-(3,5-di(18F)fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-2,6-di(18F)fluoro(18F4)phenol?
The IUPAC name of 4-[3-(3,5-di(18F)fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-2,6-di(18F)fluoro(18F4)phenol (CID 71555972) is 4-[3-(3,5-di(18F)fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-2,6-di(18F)fluoro(18F4)phenol.
What is the SMILES notation for 4-[3-(3,5-di(18F)fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-2,6-di(18F)fluoro(18F4)phenol?
The canonical SMILES for 4-[3-(3,5-di(18F)fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-2,6-di(18F)fluoro(18F4)phenol is O=S1(=O)OC(c2cc([18F])c(O)c([18F])c2)(c2cc([18F])c(O)c([18F])c2)c2ccccc21.
What is the InChIKey of 4-[3-(3,5-di(18F)fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-2,6-di(18F)fluoro(18F4)phenol?
The InChIKey is XLMVSHSPAXQMMZ-PJVUUPPDSA-N. The full InChI is InChI=1S/C19H10F4O5S/c20-12-5-9(6-13(21)17(12)24)19(10-7-14(22)18(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28-19/h1-8,24-25H/i20-1,21-1,22-1,23-1.
What are the key properties of 4-[3-(3,5-di(18F)fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-2,6-di(18F)fluoro(18F4)phenol?
4-[3-(3,5-di(18F)fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-2,6-di(18F)fluoro(18F4)phenol has a molecular weight of 422.35 g/mol, XLogP of 3.66, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,5-di(18F)fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-2,6-di(18F)fluoro(18F4)phenol is sourced from PubChem (CID 71555972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).