1,1,1,3,3,3-hexafluoro-2-[2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfanylphenyl]propan-2-ol

C18H10F12O2S — CID 134882623

IUPAC1,1,1,3,3,3-hexafluoro-2-[2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfanylphenyl]propan-2-ol
SMILESOC(c1ccccc1Sc1ccccc1C(O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H10F12O2S/c19-15(20,21)13(31,16(22,23)24)9-5-1-3-7-11(9)33-12-8-4-2-6-10(12)14(32,17(25,26)27)18(28,29)30/h1-8,31-32H
InChIKeyUUMWEIWTDMPVOV-UHFFFAOYSA-N
MW518.32 g/mol
LogP6.46
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoro-2-[2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfanylphenyl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfanylphenyl]propan-2-ol (PubChem CID 134882623) has the molecular formula C18H10F12O2S and a molecular weight of 518.32 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfanylphenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfanylphenyl]propan-2-ol
PubChem CID134882623
Molecular FormulaC18H10F12O2S
Molecular Weight518.32 g/mol
Exact Mass518.02
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfanylphenyl]propan-2-ol
SMILESOC(c1ccccc1Sc1ccccc1C(O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H10F12O2S/c19-15(20,21)13(31,16(22,23)24)9-5-1-3-7-11(9)33-12-8-4-2-6-10(12)14(32,17(25,26)27)18(28,29)30/h1-8,31-32H
InChIKeyUUMWEIWTDMPVOV-UHFFFAOYSA-N
XLogP6.46
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.32
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfanylphenyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfanylphenyl]propan-2-ol (CID 134882623) is 1,1,1,3,3,3-hexafluoro-2-[2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfanylphenyl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfanylphenyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfanylphenyl]propan-2-ol is OC(c1ccccc1Sc1ccccc1C(O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfanylphenyl]propan-2-ol?
The InChIKey is UUMWEIWTDMPVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F12O2S/c19-15(20,21)13(31,16(22,23)24)9-5-1-3-7-11(9)33-12-8-4-2-6-10(12)14(32,17(25,26)27)18(28,29)30/h1-8,31-32H.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfanylphenyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfanylphenyl]propan-2-ol has a molecular weight of 518.32 g/mol, XLogP of 6.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]sulfanylphenyl]propan-2-ol is sourced from PubChem (CID 134882623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).