1-[3-(trifluoromethyl)phenyl]sulfonylpentan-2-ol

C12H15F3O3S — CID 106585335

IUPAC1-[3-(trifluoromethyl)phenyl]sulfonylpentan-2-ol
SMILESCCCC(O)CS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H15F3O3S/c1-2-4-10(16)8-19(17,18)11-6-3-5-9(7-11)12(13,14)15/h3,5-7,10,16H,2,4,8H2,1H3
InChIKeyAAZSJZDRMSWSSS-UHFFFAOYSA-N
MW296.31 g/mol
LogP2.64
Rot. Bonds5

About 1-[3-(trifluoromethyl)phenyl]sulfonylpentan-2-ol

1-[3-(trifluoromethyl)phenyl]sulfonylpentan-2-ol (PubChem CID 106585335) has the molecular formula C12H15F3O3S and a molecular weight of 296.31 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)phenyl]sulfonylpentan-2-ol.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)phenyl]sulfonylpentan-2-ol
PubChem CID106585335
Molecular FormulaC12H15F3O3S
Molecular Weight296.31 g/mol
Exact Mass296.07
IUPAC Name1-[3-(trifluoromethyl)phenyl]sulfonylpentan-2-ol
SMILESCCCC(O)CS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H15F3O3S/c1-2-4-10(16)8-19(17,18)11-6-3-5-9(7-11)12(13,14)15/h3,5-7,10,16H,2,4,8H2,1H3
InChIKeyAAZSJZDRMSWSSS-UHFFFAOYSA-N
XLogP2.64
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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2-[1-(2,4-Difluorophenyl)propylsulfonyl]ethanol
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1,1,1-Trifluoro-4-(4-methylphenyl)sulfonylpent-4-en-2-ol
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2-Methyl-3-(4-methylphenyl)sulfonylpropan-1-ol
CID 14640298
1,1-Difluoro-3-methyl-1-(phenylsulfonyl)butan-2-ol
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3,5-Bis(trifluoromethyl)phenylsulfonylethanol
CID 2756747
(2S)-1-fluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
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Ctk3H9773
CID 10657326

Frequently Asked Questions

What is the IUPAC name of 1-[3-(trifluoromethyl)phenyl]sulfonylpentan-2-ol?
The IUPAC name of 1-[3-(trifluoromethyl)phenyl]sulfonylpentan-2-ol (CID 106585335) is 1-[3-(trifluoromethyl)phenyl]sulfonylpentan-2-ol.
What is the SMILES notation for 1-[3-(trifluoromethyl)phenyl]sulfonylpentan-2-ol?
The canonical SMILES for 1-[3-(trifluoromethyl)phenyl]sulfonylpentan-2-ol is CCCC(O)CS(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-(trifluoromethyl)phenyl]sulfonylpentan-2-ol?
The InChIKey is AAZSJZDRMSWSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3O3S/c1-2-4-10(16)8-19(17,18)11-6-3-5-9(7-11)12(13,14)15/h3,5-7,10,16H,2,4,8H2,1H3.
What are the key properties of 1-[3-(trifluoromethyl)phenyl]sulfonylpentan-2-ol?
1-[3-(trifluoromethyl)phenyl]sulfonylpentan-2-ol has a molecular weight of 296.31 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trifluoromethyl)phenyl]sulfonylpentan-2-ol is sourced from PubChem (CID 106585335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).