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

C19H12F2O5S — CID 78110544

IUPAC2-fluoro-4-[3-(3-fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenol
SMILESO=S1(=O)OC(c2ccc(O)c(F)c2)(c2ccc(O)c(F)c2)c2ccccc21
InChIInChI=1S/C19H12F2O5S/c20-14-9-11(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/h1-10,22-23H
InChIKeyIBADWPQGPZHEHZ-UHFFFAOYSA-N
MW390.36 g/mol
LogP3.39
Rot. Bonds2

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

2-fluoro-4-[3-(3-fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenol (PubChem CID 78110544) has the molecular formula C19H12F2O5S and a molecular weight of 390.36 g/mol. Its IUPAC name is 2-fluoro-4-[3-(3-fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenol.

Molecular Properties

Compound Name2-fluoro-4-[3-(3-fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenol
PubChem CID78110544
Molecular FormulaC19H12F2O5S
Molecular Weight390.36 g/mol
Exact Mass390.04
IUPAC Name2-fluoro-4-[3-(3-fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenol
SMILESO=S1(=O)OC(c2ccc(O)c(F)c2)(c2ccc(O)c(F)c2)c2ccccc21
InChIInChI=1S/C19H12F2O5S/c20-14-9-11(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/h1-10,22-23H
InChIKeyIBADWPQGPZHEHZ-UHFFFAOYSA-N
XLogP3.39
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 53.39
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-fluoro-4-[3-(3-fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenol?
The IUPAC name of 2-fluoro-4-[3-(3-fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenol (CID 78110544) is 2-fluoro-4-[3-(3-fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenol.
What is the SMILES notation for 2-fluoro-4-[3-(3-fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenol?
The canonical SMILES for 2-fluoro-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)(c2ccc(O)c(F)c2)c2ccccc21.
What is the InChIKey of 2-fluoro-4-[3-(3-fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenol?
The InChIKey is IBADWPQGPZHEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F2O5S/c20-14-9-11(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/h1-10,22-23H.
What are the key properties of 2-fluoro-4-[3-(3-fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenol?
2-fluoro-4-[3-(3-fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenol has a molecular weight of 390.36 g/mol, XLogP of 3.39, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[3-(3-fluoro-4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenol is sourced from PubChem (CID 78110544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).