4-[4,5-bis(2-fluoro-4-hydroxyphenyl)thiophen-2-yl]-3-fluorophenol

C22H13F3O3S — CID 71625041

IUPAC4-[4,5-bis(2-fluoro-4-hydroxyphenyl)thiophen-2-yl]-3-fluorophenol
SMILESOc1ccc(-c2cc(-c3ccc(O)cc3F)c(-c3ccc(O)cc3F)s2)c(F)c1
InChIInChI=1S/C22H13F3O3S/c23-18-7-11(26)1-4-14(18)17-10-21(15-5-2-12(27)8-19(15)24)29-22(17)16-6-3-13(28)9-20(16)25/h1-10,26-28H
InChIKeyGXTFWRGMYKPXSN-UHFFFAOYSA-N
MW414.40 g/mol
LogP6.28
Rot. Bonds3

About 4-[4,5-bis(2-fluoro-4-hydroxyphenyl)thiophen-2-yl]-3-fluorophenol

4-[4,5-bis(2-fluoro-4-hydroxyphenyl)thiophen-2-yl]-3-fluorophenol (PubChem CID 71625041) has the molecular formula C22H13F3O3S and a molecular weight of 414.40 g/mol. Its IUPAC name is 4-[4,5-bis(2-fluoro-4-hydroxyphenyl)thiophen-2-yl]-3-fluorophenol.

Molecular Properties

Compound Name4-[4,5-bis(2-fluoro-4-hydroxyphenyl)thiophen-2-yl]-3-fluorophenol
PubChem CID71625041
Molecular FormulaC22H13F3O3S
Molecular Weight414.40 g/mol
Exact Mass414.05
IUPAC Name4-[4,5-bis(2-fluoro-4-hydroxyphenyl)thiophen-2-yl]-3-fluorophenol
SMILESOc1ccc(-c2cc(-c3ccc(O)cc3F)c(-c3ccc(O)cc3F)s2)c(F)c1
InChIInChI=1S/C22H13F3O3S/c23-18-7-11(26)1-4-14(18)17-10-21(15-5-2-12(27)8-19(15)24)29-22(17)16-6-3-13(28)9-20(16)25/h1-10,26-28H
InChIKeyGXTFWRGMYKPXSN-UHFFFAOYSA-N
XLogP6.28
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.40
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4,5-bis(2-fluoro-4-hydroxyphenyl)thiophen-2-yl]-3-fluorophenol?
The IUPAC name of 4-[4,5-bis(2-fluoro-4-hydroxyphenyl)thiophen-2-yl]-3-fluorophenol (CID 71625041) is 4-[4,5-bis(2-fluoro-4-hydroxyphenyl)thiophen-2-yl]-3-fluorophenol.
What is the SMILES notation for 4-[4,5-bis(2-fluoro-4-hydroxyphenyl)thiophen-2-yl]-3-fluorophenol?
The canonical SMILES for 4-[4,5-bis(2-fluoro-4-hydroxyphenyl)thiophen-2-yl]-3-fluorophenol is Oc1ccc(-c2cc(-c3ccc(O)cc3F)c(-c3ccc(O)cc3F)s2)c(F)c1.
What is the InChIKey of 4-[4,5-bis(2-fluoro-4-hydroxyphenyl)thiophen-2-yl]-3-fluorophenol?
The InChIKey is GXTFWRGMYKPXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F3O3S/c23-18-7-11(26)1-4-14(18)17-10-21(15-5-2-12(27)8-19(15)24)29-22(17)16-6-3-13(28)9-20(16)25/h1-10,26-28H.
What are the key properties of 4-[4,5-bis(2-fluoro-4-hydroxyphenyl)thiophen-2-yl]-3-fluorophenol?
4-[4,5-bis(2-fluoro-4-hydroxyphenyl)thiophen-2-yl]-3-fluorophenol has a molecular weight of 414.40 g/mol, XLogP of 6.28, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,5-bis(2-fluoro-4-hydroxyphenyl)thiophen-2-yl]-3-fluorophenol is sourced from PubChem (CID 71625041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).