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

C19H13FO5S — CID 78110543

IUPAC2-fluoro-4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenol
SMILESO=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)c(F)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
InChIKeyJAYUFGYSXFXOSO-UHFFFAOYSA-N
MW372.37 g/mol
LogP3.25
Rot. Bonds2

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

2-fluoro-4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenol (PubChem CID 78110543) has the molecular formula C19H13FO5S and a molecular weight of 372.37 g/mol. Its IUPAC name is 2-fluoro-4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenol.

Molecular Properties

Compound Name2-fluoro-4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenol
PubChem CID78110543
Molecular FormulaC19H13FO5S
Molecular Weight372.37 g/mol
Exact Mass372.05
IUPAC Name2-fluoro-4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenol
SMILESO=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)c(F)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
InChIKeyJAYUFGYSXFXOSO-UHFFFAOYSA-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 ≤ 500372.37
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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Related Compounds

Phenol Red
CID 4766
m-Cresol Purple
CID 73030
Thymol Blue
CID 65565
Xylenol Blue
CID 67172
Chlorophenol red
CID 20486
Pyrocatechol Violet
CID 66993
Cresol Red
CID 73013
Phenol Red sodium salt
CID 23686673
Bromophenol Red
CID 76047
Iodophenol blue
CID 78158
Sodium hydrogen 4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis(5-methyl-2-(1-methylethyl)phenolate) S,S-dioxide
CID 23692293
Phenol, 4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis(2-methyl-, sodium salt (1:1)
CID 23692294

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenol?
The IUPAC name of 2-fluoro-4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenol (CID 78110543) is 2-fluoro-4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenol.
What is the SMILES notation for 2-fluoro-4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenol?
The canonical SMILES for 2-fluoro-4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenol is O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)c(F)c2)c2ccccc21.
What is the InChIKey of 2-fluoro-4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenol?
The InChIKey is JAYUFGYSXFXOSO-UHFFFAOYSA-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.
What are the key properties of 2-fluoro-4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenol?
2-fluoro-4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenol has a molecular weight of 372.37 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-fluoro-4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]phenol is sourced from PubChem (CID 78110543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).