1,1,1-trifluoro-2-[4-[2-(2-hydroxypropan-2-yl)phenyl]sulfonylphenyl]propan-2-ol

C18H19F3O4S — CID 52946156

IUPAC1,1,1-trifluoro-2-[4-[2-(2-hydroxypropan-2-yl)phenyl]sulfonylphenyl]propan-2-ol
SMILESCC(C)(O)c1ccccc1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIInChI=1S/C18H19F3O4S/c1-16(2,22)14-6-4-5-7-15(14)26(24,25)13-10-8-12(9-11-13)17(3,23)18(19,20)21/h4-11,22-23H,1-3H3
InChIKeyCOPVLLMAPYJNNI-UHFFFAOYSA-N
MW388.41 g/mol
LogP3.52
Rot. Bonds4

About 1,1,1-trifluoro-2-[4-[2-(2-hydroxypropan-2-yl)phenyl]sulfonylphenyl]propan-2-ol

1,1,1-trifluoro-2-[4-[2-(2-hydroxypropan-2-yl)phenyl]sulfonylphenyl]propan-2-ol (PubChem CID 52946156) has the molecular formula C18H19F3O4S and a molecular weight of 388.41 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[4-[2-(2-hydroxypropan-2-yl)phenyl]sulfonylphenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[4-[2-(2-hydroxypropan-2-yl)phenyl]sulfonylphenyl]propan-2-ol
PubChem CID52946156
Molecular FormulaC18H19F3O4S
Molecular Weight388.41 g/mol
Exact Mass388.10
IUPAC Name1,1,1-trifluoro-2-[4-[2-(2-hydroxypropan-2-yl)phenyl]sulfonylphenyl]propan-2-ol
SMILESCC(C)(O)c1ccccc1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1
InChIInChI=1S/C18H19F3O4S/c1-16(2,22)14-6-4-5-7-15(14)26(24,25)13-10-8-12(9-11-13)17(3,23)18(19,20)21/h4-11,22-23H,1-3H3
InChIKeyCOPVLLMAPYJNNI-UHFFFAOYSA-N
XLogP3.52
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-[4-[2-(2-hydroxypropan-2-yl)phenyl]sulfonylphenyl]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-[4-[2-(2-hydroxypropan-2-yl)phenyl]sulfonylphenyl]propan-2-ol (CID 52946156) is 1,1,1-trifluoro-2-[4-[2-(2-hydroxypropan-2-yl)phenyl]sulfonylphenyl]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-[4-[2-(2-hydroxypropan-2-yl)phenyl]sulfonylphenyl]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-[4-[2-(2-hydroxypropan-2-yl)phenyl]sulfonylphenyl]propan-2-ol is CC(C)(O)c1ccccc1S(=O)(=O)c1ccc(C(C)(O)C(F)(F)F)cc1.
What is the InChIKey of 1,1,1-trifluoro-2-[4-[2-(2-hydroxypropan-2-yl)phenyl]sulfonylphenyl]propan-2-ol?
The InChIKey is COPVLLMAPYJNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3O4S/c1-16(2,22)14-6-4-5-7-15(14)26(24,25)13-10-8-12(9-11-13)17(3,23)18(19,20)21/h4-11,22-23H,1-3H3.
What are the key properties of 1,1,1-trifluoro-2-[4-[2-(2-hydroxypropan-2-yl)phenyl]sulfonylphenyl]propan-2-ol?
1,1,1-trifluoro-2-[4-[2-(2-hydroxypropan-2-yl)phenyl]sulfonylphenyl]propan-2-ol has a molecular weight of 388.41 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-[4-[2-(2-hydroxypropan-2-yl)phenyl]sulfonylphenyl]propan-2-ol is sourced from PubChem (CID 52946156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).