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

C18H16F6O2S — CID 59095269

IUPAC1,1,1,3,3,3-hexafluoro-2-[2-[2-(2-hydroxypropan-2-yl)phenyl]sulfanylphenyl]propan-2-ol
SMILESCC(C)(O)c1ccccc1Sc1ccccc1C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H16F6O2S/c1-15(2,25)11-7-3-5-9-13(11)27-14-10-6-4-8-12(14)16(26,17(19,20)21)18(22,23)24/h3-10,25-26H,1-2H3
InChIKeyRNHDNJQWKAVXNX-UHFFFAOYSA-N
MW410.38 g/mol
LogP5.38
Rot. Bonds4

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

1,1,1,3,3,3-hexafluoro-2-[2-[2-(2-hydroxypropan-2-yl)phenyl]sulfanylphenyl]propan-2-ol (PubChem CID 59095269) has the molecular formula C18H16F6O2S and a molecular weight of 410.38 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[2-[2-(2-hydroxypropan-2-yl)phenyl]sulfanylphenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[2-[2-(2-hydroxypropan-2-yl)phenyl]sulfanylphenyl]propan-2-ol
PubChem CID59095269
Molecular FormulaC18H16F6O2S
Molecular Weight410.38 g/mol
Exact Mass410.08
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[2-[2-(2-hydroxypropan-2-yl)phenyl]sulfanylphenyl]propan-2-ol
SMILESCC(C)(O)c1ccccc1Sc1ccccc1C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H16F6O2S/c1-15(2,25)11-7-3-5-9-13(11)27-14-10-6-4-8-12(14)16(26,17(19,20)21)18(22,23)24/h3-10,25-26H,1-2H3
InChIKeyRNHDNJQWKAVXNX-UHFFFAOYSA-N
XLogP5.38
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.38
LogP ≤ 55.38
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-(2-hydroxypropan-2-yl)phenyl]sulfanylphenyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[2-[2-(2-hydroxypropan-2-yl)phenyl]sulfanylphenyl]propan-2-ol (CID 59095269) is 1,1,1,3,3,3-hexafluoro-2-[2-[2-(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-(2-hydroxypropan-2-yl)phenyl]sulfanylphenyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[2-[2-(2-hydroxypropan-2-yl)phenyl]sulfanylphenyl]propan-2-ol is CC(C)(O)c1ccccc1Sc1ccccc1C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[2-[2-(2-hydroxypropan-2-yl)phenyl]sulfanylphenyl]propan-2-ol?
The InChIKey is RNHDNJQWKAVXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F6O2S/c1-15(2,25)11-7-3-5-9-13(11)27-14-10-6-4-8-12(14)16(26,17(19,20)21)18(22,23)24/h3-10,25-26H,1-2H3.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[2-[2-(2-hydroxypropan-2-yl)phenyl]sulfanylphenyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[2-[2-(2-hydroxypropan-2-yl)phenyl]sulfanylphenyl]propan-2-ol has a molecular weight of 410.38 g/mol, XLogP of 5.38, 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-(2-hydroxypropan-2-yl)phenyl]sulfanylphenyl]propan-2-ol is sourced from PubChem (CID 59095269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).