4-[4-hydroxy-2,5-bis(trifluoromethyl)phenyl]sulfanyl-2,5-bis(trifluoromethyl)phenol

C16H6F12O2S — CID 54220764

IUPAC4-[4-hydroxy-2,5-bis(trifluoromethyl)phenyl]sulfanyl-2,5-bis(trifluoromethyl)phenol
SMILESOc1cc(C(F)(F)F)c(Sc2cc(C(F)(F)F)c(O)cc2C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C16H6F12O2S/c17-13(18,19)5-3-11(7(1-9(5)29)15(23,24)25)31-12-4-6(14(20,21)22)10(30)2-8(12)16(26,27)28/h1-4,29-30H
InChIKeyQCKPJKDPCDIKJE-UHFFFAOYSA-N
MW490.27 g/mol
LogP7.32
Rot. Bonds2

About 4-[4-hydroxy-2,5-bis(trifluoromethyl)phenyl]sulfanyl-2,5-bis(trifluoromethyl)phenol

4-[4-hydroxy-2,5-bis(trifluoromethyl)phenyl]sulfanyl-2,5-bis(trifluoromethyl)phenol (PubChem CID 54220764) has the molecular formula C16H6F12O2S and a molecular weight of 490.27 g/mol. Its IUPAC name is 4-[4-hydroxy-2,5-bis(trifluoromethyl)phenyl]sulfanyl-2,5-bis(trifluoromethyl)phenol.

Molecular Properties

Compound Name4-[4-hydroxy-2,5-bis(trifluoromethyl)phenyl]sulfanyl-2,5-bis(trifluoromethyl)phenol
PubChem CID54220764
Molecular FormulaC16H6F12O2S
Molecular Weight490.27 g/mol
Exact Mass489.99
IUPAC Name4-[4-hydroxy-2,5-bis(trifluoromethyl)phenyl]sulfanyl-2,5-bis(trifluoromethyl)phenol
SMILESOc1cc(C(F)(F)F)c(Sc2cc(C(F)(F)F)c(O)cc2C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C16H6F12O2S/c17-13(18,19)5-3-11(7(1-9(5)29)15(23,24)25)31-12-4-6(14(20,21)22)10(30)2-8(12)16(26,27)28/h1-4,29-30H
InChIKeyQCKPJKDPCDIKJE-UHFFFAOYSA-N
XLogP7.32
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.27
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-5-(trifluoromethyl)benzene-1,4-diol
CID 84708932
5-sulfanyl-2,4-bis(trifluoromethyl)phenol
CID 119023774
4-ethyl-2,5-bis(trifluoromethyl)phenol
CID 135742857
5-bromo-2,4-bis(trifluoromethyl)phenol
CID 119013784
5-amino-4-fluoro-2-(trifluoromethyl)phenol
CID 130766695
4-iodo-1-[4-iodo-2-(trifluoromethyl)phenyl]sulfanyl-2-(trifluoromethyl)benzene
CID 87538612
5-(hydroxymethyl)-2,4-bis(trifluoromethyl)phenol
CID 119015933
2,5-dimethyl-4-(trifluoromethyl)phenol
CID 121432589
6-(trifluoromethyl)quinolin-7-ol
CID 137241285
4-fluoro-2,3,5-tris(trifluoromethyl)phenol
CID 177310984
6-(difluoromethyl)-2-fluoro-5-(trifluoromethyl)pyridin-3-ol
CID 133106260
4-[4-hydroxy-2-methyl-5-(2-methylpentan-2-yl)phenyl]sulfanyl-5-methyl-2-(2-methylpentan-2-yl)phenol
CID 71344374

Frequently Asked Questions

What is the IUPAC name of 4-[4-hydroxy-2,5-bis(trifluoromethyl)phenyl]sulfanyl-2,5-bis(trifluoromethyl)phenol?
The IUPAC name of 4-[4-hydroxy-2,5-bis(trifluoromethyl)phenyl]sulfanyl-2,5-bis(trifluoromethyl)phenol (CID 54220764) is 4-[4-hydroxy-2,5-bis(trifluoromethyl)phenyl]sulfanyl-2,5-bis(trifluoromethyl)phenol.
What is the SMILES notation for 4-[4-hydroxy-2,5-bis(trifluoromethyl)phenyl]sulfanyl-2,5-bis(trifluoromethyl)phenol?
The canonical SMILES for 4-[4-hydroxy-2,5-bis(trifluoromethyl)phenyl]sulfanyl-2,5-bis(trifluoromethyl)phenol is Oc1cc(C(F)(F)F)c(Sc2cc(C(F)(F)F)c(O)cc2C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 4-[4-hydroxy-2,5-bis(trifluoromethyl)phenyl]sulfanyl-2,5-bis(trifluoromethyl)phenol?
The InChIKey is QCKPJKDPCDIKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H6F12O2S/c17-13(18,19)5-3-11(7(1-9(5)29)15(23,24)25)31-12-4-6(14(20,21)22)10(30)2-8(12)16(26,27)28/h1-4,29-30H.
What are the key properties of 4-[4-hydroxy-2,5-bis(trifluoromethyl)phenyl]sulfanyl-2,5-bis(trifluoromethyl)phenol?
4-[4-hydroxy-2,5-bis(trifluoromethyl)phenyl]sulfanyl-2,5-bis(trifluoromethyl)phenol has a molecular weight of 490.27 g/mol, XLogP of 7.32, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-hydroxy-2,5-bis(trifluoromethyl)phenyl]sulfanyl-2,5-bis(trifluoromethyl)phenol is sourced from PubChem (CID 54220764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).