3-fluoro-4-[4-(2-fluoro-4-hydroxyphenyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]phenol

C16H12F2O4S — CID 123133775

IUPAC3-fluoro-4-[4-(2-fluoro-4-hydroxyphenyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]phenol
SMILESO=S1(=O)CC(c2ccc(O)cc2F)=C(c2ccc(O)cc2F)C1
InChIInChI=1S/C16H12F2O4S/c17-15-5-9(19)1-3-11(15)13-7-23(21,22)8-14(13)12-4-2-10(20)6-16(12)18/h1-6,19-20H,7-8H2
InChIKeyRWLQJQSIVYIOMM-UHFFFAOYSA-N
MW338.33 g/mol
LogP2.72
Rot. Bonds2

About 3-fluoro-4-[4-(2-fluoro-4-hydroxyphenyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]phenol

3-fluoro-4-[4-(2-fluoro-4-hydroxyphenyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]phenol (PubChem CID 123133775) has the molecular formula C16H12F2O4S and a molecular weight of 338.33 g/mol. Its IUPAC name is 3-fluoro-4-[4-(2-fluoro-4-hydroxyphenyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]phenol.

Molecular Properties

Compound Name3-fluoro-4-[4-(2-fluoro-4-hydroxyphenyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]phenol
PubChem CID123133775
Molecular FormulaC16H12F2O4S
Molecular Weight338.33 g/mol
Exact Mass338.04
IUPAC Name3-fluoro-4-[4-(2-fluoro-4-hydroxyphenyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]phenol
SMILESO=S1(=O)CC(c2ccc(O)cc2F)=C(c2ccc(O)cc2F)C1
InChIInChI=1S/C16H12F2O4S/c17-15-5-9(19)1-3-11(15)13-7-23(21,22)8-14(13)12-4-2-10(20)6-16(12)18/h1-6,19-20H,7-8H2
InChIKeyRWLQJQSIVYIOMM-UHFFFAOYSA-N
XLogP2.72
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[4-(2-fluoro-4-hydroxyphenyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]phenol?
The IUPAC name of 3-fluoro-4-[4-(2-fluoro-4-hydroxyphenyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]phenol (CID 123133775) is 3-fluoro-4-[4-(2-fluoro-4-hydroxyphenyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]phenol.
What is the SMILES notation for 3-fluoro-4-[4-(2-fluoro-4-hydroxyphenyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]phenol?
The canonical SMILES for 3-fluoro-4-[4-(2-fluoro-4-hydroxyphenyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]phenol is O=S1(=O)CC(c2ccc(O)cc2F)=C(c2ccc(O)cc2F)C1.
What is the InChIKey of 3-fluoro-4-[4-(2-fluoro-4-hydroxyphenyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]phenol?
The InChIKey is RWLQJQSIVYIOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2O4S/c17-15-5-9(19)1-3-11(15)13-7-23(21,22)8-14(13)12-4-2-10(20)6-16(12)18/h1-6,19-20H,7-8H2.
What are the key properties of 3-fluoro-4-[4-(2-fluoro-4-hydroxyphenyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]phenol?
3-fluoro-4-[4-(2-fluoro-4-hydroxyphenyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]phenol has a molecular weight of 338.33 g/mol, XLogP of 2.72, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[4-(2-fluoro-4-hydroxyphenyl)-1,1-dioxo-2,5-dihydrothiophen-3-yl]phenol is sourced from PubChem (CID 123133775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).