2,6-difluoro-4-[3-(3-fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenol

C19H11F3O5S — CID 78110550

IUPAC2,6-difluoro-4-[3-(3-fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenol
SMILESO=S1(=O)OC(c2ccc(O)c(F)c2)(c2cc(F)c(O)c(F)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
InChIKeyRDFMEWBSJMCOIO-UHFFFAOYSA-N
MW408.35 g/mol
LogP3.53
Rot. Bonds2

About 2,6-difluoro-4-[3-(3-fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenol

2,6-difluoro-4-[3-(3-fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenol (PubChem CID 78110550) has the molecular formula C19H11F3O5S and a molecular weight of 408.35 g/mol. Its IUPAC name is 2,6-difluoro-4-[3-(3-fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenol.

Molecular Properties

Compound Name2,6-difluoro-4-[3-(3-fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenol
PubChem CID78110550
Molecular FormulaC19H11F3O5S
Molecular Weight408.35 g/mol
Exact Mass408.03
IUPAC Name2,6-difluoro-4-[3-(3-fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenol
SMILESO=S1(=O)OC(c2ccc(O)c(F)c2)(c2cc(F)c(O)c(F)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
InChIKeyRDFMEWBSJMCOIO-UHFFFAOYSA-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 ≤ 500408.35
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[3-(3-fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenol?
The IUPAC name of 2,6-difluoro-4-[3-(3-fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenol (CID 78110550) is 2,6-difluoro-4-[3-(3-fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenol.
What is the SMILES notation for 2,6-difluoro-4-[3-(3-fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenol?
The canonical SMILES for 2,6-difluoro-4-[3-(3-fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenol is O=S1(=O)OC(c2ccc(O)c(F)c2)(c2cc(F)c(O)c(F)c2)c2ccccc21.
What is the InChIKey of 2,6-difluoro-4-[3-(3-fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenol?
The InChIKey is RDFMEWBSJMCOIO-UHFFFAOYSA-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.
What are the key properties of 2,6-difluoro-4-[3-(3-fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenol?
2,6-difluoro-4-[3-(3-fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenol has a molecular weight of 408.35 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-difluoro-4-[3-(3-fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenol is sourced from PubChem (CID 78110550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).