2,6-di(18F)fluoro-4-[3-(3-(18F)fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl](18F3)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;2-(18F)fluoro-4-[3-(3-(18F)fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl](18F2)phenol;2-(18F)fluoro-4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl](18F)phenol

C76H46F10O20S4 — CID 159419442

IUPAC2,6-di(18F)fluoro-4-[3-(3-(18F)fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl](18F3)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;2-(18F)fluoro-4-[3-(3-(18F)fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl](18F2)phenol;2-(18F)fluoro-4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl](18F)phenol
SMILESO=S1(=O)OC(c2cc([18F])c(O)c([18F])c2)(c2cc([18F])c(O)c([18F])c2)c2ccccc21.O=S1(=O)OC(c2ccc(O)c([18F])c2)(c2cc([18F])c(O)c([18F])c2)c2ccccc21.O=S1(=O)OC(c2ccc(O)c([18F])c2)(c2ccc(O)c([18F])c2)c2ccccc21.O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)c([18F])c2)c2ccccc21
InChIInChI=1S/C19H10F4O5S.C19H11F3O5S.C19H12F2O5S.C19H13FO5S/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;20-13-7-10(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;20-14-9-11(5-7-16(14)22)19(12-6-8-17(23)15(21)10-12)13-3-1-2-4-18(13)27(24,25)26-19;20-16-11-13(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/h1-8,24-25H;1-9,23-24H;1-10,22-23H;1-11,21-22H/i20-1,21-1,22-1,23-1;20-1,21-1,22-1;20-1,21-1;20-1
InChIKeyLPOPRSPNSVOUPX-HTCQCHKJSA-N
MW1587.46 g/mol
LogP13.83
Rot. Bonds8

About 2,6-di(18F)fluoro-4-[3-(3-(18F)fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl](18F3)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;2-(18F)fluoro-4-[3-(3-(18F)fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl](18F2)phenol;2-(18F)fluoro-4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl](18F)phenol

2,6-di(18F)fluoro-4-[3-(3-(18F)fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl](18F3)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;2-(18F)fluoro-4-[3-(3-(18F)fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl](18F2)phenol;2-(18F)fluoro-4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl](18F)phenol (PubChem CID 159419442) has the molecular formula C76H46F10O20S4 and a molecular weight of 1587.46 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;4-[3-(3,5-di(18F)fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-2,6-di(18F)fluoro(18F4)phenol;2-(18F)fluoro-4-[3-(3-(18F)fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl](18F2)phenol;2-(18F)fluoro-4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl](18F)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;4-[3-(3,5-di(18F)fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-2,6-di(18F)fluoro(18F4)phenol;2-(18F)fluoro-4-[3-(3-(18F)fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl](18F2)phenol;2-(18F)fluoro-4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl](18F)phenol
PubChem CID159419442
Molecular FormulaC76H46F10O20S4
Molecular Weight1587.46 g/mol
Exact Mass1586.16
IUPAC Name2,6-di(18F)fluoro-4-[3-(3-(18F)fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl](18F3)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;2-(18F)fluoro-4-[3-(3-(18F)fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl](18F2)phenol;2-(18F)fluoro-4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl](18F)phenol
SMILESO=S1(=O)OC(c2cc([18F])c(O)c([18F])c2)(c2cc([18F])c(O)c([18F])c2)c2ccccc21.O=S1(=O)OC(c2ccc(O)c([18F])c2)(c2cc([18F])c(O)c([18F])c2)c2ccccc21.O=S1(=O)OC(c2ccc(O)c([18F])c2)(c2ccc(O)c([18F])c2)c2ccccc21.O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)c([18F])c2)c2ccccc21
InChIInChI=1S/C19H10F4O5S.C19H11F3O5S.C19H12F2O5S.C19H13FO5S/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;20-13-7-10(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;20-14-9-11(5-7-16(14)22)19(12-6-8-17(23)15(21)10-12)13-3-1-2-4-18(13)27(24,25)26-19;20-16-11-13(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/h1-8,24-25H;1-9,23-24H;1-10,22-23H;1-11,21-22H/i20-1,21-1,22-1,23-1;20-1,21-1,22-1;20-1,21-1;20-1
InChIKeyLPOPRSPNSVOUPX-HTCQCHKJSA-N
XLogP13.83
TPSA335.32 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds8
Heavy Atoms110
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001587.46
LogP ≤ 513.83
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

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;4-[3-(3,5-di(18F)fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-2,6-di(18F)fluoro(18F4)phenol;2-(18F)fluoro-4-[3-(3-(18F)fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl](18F2)phenol;2-(18F)fluoro-4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl](18F)phenol with MolForge

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Related Compounds

2-Fluoro-4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol
CID 78110543
2-Fluoro-4-[3-(3-fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol
CID 78110544
2,6-Difluoro-4-[3-(3-fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol
CID 78110550
4-[3-(3,5-Difluoro-4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-2,6-difluorophenol
CID 78110551
2-Fluoro-4-[6-fluoro-3-(3-fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenol
CID 117746571
2-Fluoro-4-[3-[4-[2-fluoro-4-[3-(5-fluoro-4-hydroxy-2-methylphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-5-methylphenyl]peroxy-2-methylphenyl]-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-5-methylphenol
CID 123663026
2-(18F)fluoro-4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl](18F)phenol
CID 71555906
2-(18F)fluoro-4-[3-(3-(18F)fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl](18F2)phenol
CID 71555907
2,6-di(18F)fluoro-4-[3-(3-(18F)fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl](18F3)phenol
CID 71555971
4-[3-(3,5-di(18F)fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-2,6-di(18F)fluoro(18F4)phenol
CID 71555972
4-[3-[3-[4-[3,3-Bis(3-cyclohexyl-4-hydroxyphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-7-yl]cyclohexyl]-4-hydroxyphenyl]-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-2-cyclohexylphenol
CID 137551942
4-[7-[[2-Hydroxy-5-[3-(4-hydroxy-3-methylphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]phenyl]methyl]-3-(4-hydroxy-3-methylphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-2-methylphenol
CID 137551952

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;4-[3-(3,5-di(18F)fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-2,6-di(18F)fluoro(18F4)phenol;2-(18F)fluoro-4-[3-(3-(18F)fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl](18F2)phenol;2-(18F)fluoro-4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl](18F)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;4-[3-(3,5-di(18F)fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-2,6-di(18F)fluoro(18F4)phenol;2-(18F)fluoro-4-[3-(3-(18F)fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl](18F2)phenol;2-(18F)fluoro-4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl](18F)phenol (CID 159419442) is 2,6-di(18F)fluoro-4-[3-(3-(18F)fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl](18F3)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;2-(18F)fluoro-4-[3-(3-(18F)fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl](18F2)phenol;2-(18F)fluoro-4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl](18F)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;4-[3-(3,5-di(18F)fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-2,6-di(18F)fluoro(18F4)phenol;2-(18F)fluoro-4-[3-(3-(18F)fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl](18F2)phenol;2-(18F)fluoro-4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl](18F)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;4-[3-(3,5-di(18F)fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-2,6-di(18F)fluoro(18F4)phenol;2-(18F)fluoro-4-[3-(3-(18F)fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl](18F2)phenol;2-(18F)fluoro-4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl](18F)phenol is O=S1(=O)OC(c2cc([18F])c(O)c([18F])c2)(c2cc([18F])c(O)c([18F])c2)c2ccccc21.O=S1(=O)OC(c2ccc(O)c([18F])c2)(c2cc([18F])c(O)c([18F])c2)c2ccccc21.O=S1(=O)OC(c2ccc(O)c([18F])c2)(c2ccc(O)c([18F])c2)c2ccccc21.O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(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;4-[3-(3,5-di(18F)fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-2,6-di(18F)fluoro(18F4)phenol;2-(18F)fluoro-4-[3-(3-(18F)fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl](18F2)phenol;2-(18F)fluoro-4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl](18F)phenol?
The InChIKey is LPOPRSPNSVOUPX-HTCQCHKJSA-N. The full InChI is InChI=1S/C19H10F4O5S.C19H11F3O5S.C19H12F2O5S.C19H13FO5S/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;20-13-7-10(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;20-14-9-11(5-7-16(14)22)19(12-6-8-17(23)15(21)10-12)13-3-1-2-4-18(13)27(24,25)26-19;20-16-11-13(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/h1-8,24-25H;1-9,23-24H;1-10,22-23H;1-11,21-22H/i20-1,21-1,22-1,23-1;20-1,21-1,22-1;20-1,21-1;20-1.
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;4-[3-(3,5-di(18F)fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-2,6-di(18F)fluoro(18F4)phenol;2-(18F)fluoro-4-[3-(3-(18F)fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl](18F2)phenol;2-(18F)fluoro-4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl](18F)phenol?
2,6-di(18F)fluoro-4-[3-(3-(18F)fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl](18F3)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;2-(18F)fluoro-4-[3-(3-(18F)fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl](18F2)phenol;2-(18F)fluoro-4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl](18F)phenol has a molecular weight of 1587.46 g/mol, XLogP of 13.83, 8 rotatable bonds, 8 hydrogen bond donors, and 20 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;4-[3-(3,5-di(18F)fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-2,6-di(18F)fluoro(18F4)phenol;2-(18F)fluoro-4-[3-(3-(18F)fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl](18F2)phenol;2-(18F)fluoro-4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl](18F)phenol is sourced from PubChem (CID 159419442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).