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

C22H16O3S — CID 44542800

IUPAC3-[4,5-bis(3-hydroxyphenyl)thiophen-2-yl]phenol
SMILESOc1cccc(-c2cc(-c3cccc(O)c3)c(-c3cccc(O)c3)s2)c1
InChIInChI=1S/C22H16O3S/c23-17-7-1-4-14(10-17)20-13-21(15-5-2-8-18(24)11-15)26-22(20)16-6-3-9-19(25)12-16/h1-13,23-25H
InChIKeyZBWIOPSLXQDYEV-UHFFFAOYSA-N
MW360.43 g/mol
LogP5.87
Rot. Bonds3

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

3-[4,5-bis(3-hydroxyphenyl)thiophen-2-yl]phenol (PubChem CID 44542800) has the molecular formula C22H16O3S and a molecular weight of 360.43 g/mol. Its IUPAC name is 3-[4,5-bis(3-hydroxyphenyl)thiophen-2-yl]phenol.

Molecular Properties

Compound Name3-[4,5-bis(3-hydroxyphenyl)thiophen-2-yl]phenol
PubChem CID44542800
Molecular FormulaC22H16O3S
Molecular Weight360.43 g/mol
Exact Mass360.08
IUPAC Name3-[4,5-bis(3-hydroxyphenyl)thiophen-2-yl]phenol
SMILESOc1cccc(-c2cc(-c3cccc(O)c3)c(-c3cccc(O)c3)s2)c1
InChIInChI=1S/C22H16O3S/c23-17-7-1-4-14(10-17)20-13-21(15-5-2-8-18(24)11-15)26-22(20)16-6-3-9-19(25)12-16/h1-13,23-25H
InChIKeyZBWIOPSLXQDYEV-UHFFFAOYSA-N
XLogP5.87
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.43
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4,5-bis(3-hydroxyphenyl)thiophen-2-yl]phenol?
The IUPAC name of 3-[4,5-bis(3-hydroxyphenyl)thiophen-2-yl]phenol (CID 44542800) is 3-[4,5-bis(3-hydroxyphenyl)thiophen-2-yl]phenol.
What is the SMILES notation for 3-[4,5-bis(3-hydroxyphenyl)thiophen-2-yl]phenol?
The canonical SMILES for 3-[4,5-bis(3-hydroxyphenyl)thiophen-2-yl]phenol is Oc1cccc(-c2cc(-c3cccc(O)c3)c(-c3cccc(O)c3)s2)c1.
What is the InChIKey of 3-[4,5-bis(3-hydroxyphenyl)thiophen-2-yl]phenol?
The InChIKey is ZBWIOPSLXQDYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O3S/c23-17-7-1-4-14(10-17)20-13-21(15-5-2-8-18(24)11-15)26-22(20)16-6-3-9-19(25)12-16/h1-13,23-25H.
What are the key properties of 3-[4,5-bis(3-hydroxyphenyl)thiophen-2-yl]phenol?
3-[4,5-bis(3-hydroxyphenyl)thiophen-2-yl]phenol has a molecular weight of 360.43 g/mol, XLogP of 5.87, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,5-bis(3-hydroxyphenyl)thiophen-2-yl]phenol is sourced from PubChem (CID 44542800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).