2-(2-hydroxypropan-2-yl)-4-[4-hydroxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfanylphenol

C18H19F3O4S — CID 126486236

IUPAC2-(2-hydroxypropan-2-yl)-4-[4-hydroxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfanylphenol
SMILESCC(C)(O)c1cc(Sc2ccc(O)c(C(C)(O)C(F)(F)F)c2)ccc1O
InChIInChI=1S/C18H19F3O4S/c1-16(2,24)12-8-10(4-6-14(12)22)26-11-5-7-15(23)13(9-11)17(3,25)18(19,20)21/h4-9,22-25H,1-3H3
InChIKeyAQEZGBHULUFNEJ-UHFFFAOYSA-N
MW388.41 g/mol
LogP4.25
Rot. Bonds4

About 2-(2-hydroxypropan-2-yl)-4-[4-hydroxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfanylphenol

2-(2-hydroxypropan-2-yl)-4-[4-hydroxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfanylphenol (PubChem CID 126486236) has the molecular formula C18H19F3O4S and a molecular weight of 388.41 g/mol. Its IUPAC name is 2-(2-hydroxypropan-2-yl)-4-[4-hydroxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfanylphenol.

Molecular Properties

Compound Name2-(2-hydroxypropan-2-yl)-4-[4-hydroxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfanylphenol
PubChem CID126486236
Molecular FormulaC18H19F3O4S
Molecular Weight388.41 g/mol
Exact Mass388.10
IUPAC Name2-(2-hydroxypropan-2-yl)-4-[4-hydroxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfanylphenol
SMILESCC(C)(O)c1cc(Sc2ccc(O)c(C(C)(O)C(F)(F)F)c2)ccc1O
InChIInChI=1S/C18H19F3O4S/c1-16(2,24)12-8-10(4-6-14(12)22)26-11-5-7-15(23)13(9-11)17(3,25)18(19,20)21/h4-9,22-25H,1-3H3
InChIKeyAQEZGBHULUFNEJ-UHFFFAOYSA-N
XLogP4.25
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 54.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxypropan-2-yl)-4-[4-hydroxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfanylphenol?
The IUPAC name of 2-(2-hydroxypropan-2-yl)-4-[4-hydroxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfanylphenol (CID 126486236) is 2-(2-hydroxypropan-2-yl)-4-[4-hydroxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfanylphenol.
What is the SMILES notation for 2-(2-hydroxypropan-2-yl)-4-[4-hydroxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfanylphenol?
The canonical SMILES for 2-(2-hydroxypropan-2-yl)-4-[4-hydroxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfanylphenol is CC(C)(O)c1cc(Sc2ccc(O)c(C(C)(O)C(F)(F)F)c2)ccc1O.
What is the InChIKey of 2-(2-hydroxypropan-2-yl)-4-[4-hydroxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfanylphenol?
The InChIKey is AQEZGBHULUFNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3O4S/c1-16(2,24)12-8-10(4-6-14(12)22)26-11-5-7-15(23)13(9-11)17(3,25)18(19,20)21/h4-9,22-25H,1-3H3.
What are the key properties of 2-(2-hydroxypropan-2-yl)-4-[4-hydroxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfanylphenol?
2-(2-hydroxypropan-2-yl)-4-[4-hydroxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfanylphenol has a molecular weight of 388.41 g/mol, XLogP of 4.25, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxypropan-2-yl)-4-[4-hydroxy-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfanylphenol is sourced from PubChem (CID 126486236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).