2-methyl-1-[1-[4-(trifluoromethoxy)phenyl]ethylsulfonyl]propan-2-ol

C13H17F3O4S — CID 111435438

IUPAC2-methyl-1-[1-[4-(trifluoromethoxy)phenyl]ethylsulfonyl]propan-2-ol
SMILESCC(c1ccc(OC(F)(F)F)cc1)S(=O)(=O)CC(C)(C)O
InChIInChI=1S/C13H17F3O4S/c1-9(21(18,19)8-12(2,3)17)10-4-6-11(7-5-10)20-13(14,15)16/h4-7,9,17H,8H2,1-3H3
InChIKeyWPPRIWFBBRTEFR-UHFFFAOYSA-N
MW326.34 g/mol
LogP2.83
Rot. Bonds5

About 2-methyl-1-[1-[4-(trifluoromethoxy)phenyl]ethylsulfonyl]propan-2-ol

2-methyl-1-[1-[4-(trifluoromethoxy)phenyl]ethylsulfonyl]propan-2-ol (PubChem CID 111435438) has the molecular formula C13H17F3O4S and a molecular weight of 326.34 g/mol. Its IUPAC name is 2-methyl-1-[1-[4-(trifluoromethoxy)phenyl]ethylsulfonyl]propan-2-ol.

Molecular Properties

Compound Name2-methyl-1-[1-[4-(trifluoromethoxy)phenyl]ethylsulfonyl]propan-2-ol
PubChem CID111435438
Molecular FormulaC13H17F3O4S
Molecular Weight326.34 g/mol
Exact Mass326.08
IUPAC Name2-methyl-1-[1-[4-(trifluoromethoxy)phenyl]ethylsulfonyl]propan-2-ol
SMILESCC(c1ccc(OC(F)(F)F)cc1)S(=O)(=O)CC(C)(C)O
InChIInChI=1S/C13H17F3O4S/c1-9(21(18,19)8-12(2,3)17)10-4-6-11(7-5-10)20-13(14,15)16/h4-7,9,17H,8H2,1-3H3
InChIKeyWPPRIWFBBRTEFR-UHFFFAOYSA-N
XLogP2.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-methyl-1-[1-[4-(trifluoromethoxy)phenyl]ethylsulfonyl]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-4-[1-[4-(trifluoromethoxy)phenyl]ethylsulfonyl]benzene
CID 122600808
N-ethyl-1-[4-(trifluoromethoxy)phenyl]ethanamine
CID 24697408
2-methyl-4-[4-(trifluoromethoxy)phenyl]pentan-3-one
CID 79298920
1-[1-(4-methylsulfonylphenoxy)ethyl]-4-(trifluoromethoxy)benzene
CID 47502526
2-chloro-N-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 95241388
4-methylsulfonyl-1-[4-(trifluoromethoxy)phenyl]butan-1-ol
CID 65148112
N-propan-2-yl-2-[1-[4-(trifluoromethoxy)phenyl]ethylamino]acetamide
CID 43567720
(1R)-1-[4-(trifluoromethoxy)phenyl]ethanethiol
CID 28974994
(1R)-3,3,3-trifluoro-1-[4-(trifluoromethoxy)phenyl]propan-1-amine
CID 103693878
1-oxido-2-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]sulfonylpyridin-1-ium
CID 95046887
2-methyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]propan-1-amine
CID 43190379
(1S)-1-[4-(trifluoromethoxy)phenyl]ethanamine;hydrochloride
CID 86346348

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[1-[4-(trifluoromethoxy)phenyl]ethylsulfonyl]propan-2-ol?
The IUPAC name of 2-methyl-1-[1-[4-(trifluoromethoxy)phenyl]ethylsulfonyl]propan-2-ol (CID 111435438) is 2-methyl-1-[1-[4-(trifluoromethoxy)phenyl]ethylsulfonyl]propan-2-ol.
What is the SMILES notation for 2-methyl-1-[1-[4-(trifluoromethoxy)phenyl]ethylsulfonyl]propan-2-ol?
The canonical SMILES for 2-methyl-1-[1-[4-(trifluoromethoxy)phenyl]ethylsulfonyl]propan-2-ol is CC(c1ccc(OC(F)(F)F)cc1)S(=O)(=O)CC(C)(C)O.
What is the InChIKey of 2-methyl-1-[1-[4-(trifluoromethoxy)phenyl]ethylsulfonyl]propan-2-ol?
The InChIKey is WPPRIWFBBRTEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3O4S/c1-9(21(18,19)8-12(2,3)17)10-4-6-11(7-5-10)20-13(14,15)16/h4-7,9,17H,8H2,1-3H3.
What are the key properties of 2-methyl-1-[1-[4-(trifluoromethoxy)phenyl]ethylsulfonyl]propan-2-ol?
2-methyl-1-[1-[4-(trifluoromethoxy)phenyl]ethylsulfonyl]propan-2-ol has a molecular weight of 326.34 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[1-[4-(trifluoromethoxy)phenyl]ethylsulfonyl]propan-2-ol is sourced from PubChem (CID 111435438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).