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

C13H17F3O3S — CID 106585340

IUPAC3-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpentan-2-ol
SMILESCCC(C)C(O)CS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H17F3O3S/c1-3-9(2)12(17)8-20(18,19)11-6-4-5-10(7-11)13(14,15)16/h4-7,9,12,17H,3,8H2,1-2H3
InChIKeyIFBCHNSUEYLCTD-UHFFFAOYSA-N
MW310.34 g/mol
LogP2.89
Rot. Bonds5

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

3-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpentan-2-ol (PubChem CID 106585340) has the molecular formula C13H17F3O3S and a molecular weight of 310.34 g/mol. Its IUPAC name is 3-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpentan-2-ol.

Molecular Properties

Compound Name3-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpentan-2-ol
PubChem CID106585340
Molecular FormulaC13H17F3O3S
Molecular Weight310.34 g/mol
Exact Mass310.09
IUPAC Name3-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpentan-2-ol
SMILESCCC(C)C(O)CS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H17F3O3S/c1-3-9(2)12(17)8-20(18,19)11-6-4-5-10(7-11)13(14,15)16/h4-7,9,12,17H,3,8H2,1-2H3
InChIKeyIFBCHNSUEYLCTD-UHFFFAOYSA-N
XLogP2.89
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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(2S)-1,1-difluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
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Ctk3H9773
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(2S)-1,1,1-trifluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
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(2R)-1-fluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
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CID 13899495

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpentan-2-ol?
The IUPAC name of 3-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpentan-2-ol (CID 106585340) is 3-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpentan-2-ol.
What is the SMILES notation for 3-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpentan-2-ol?
The canonical SMILES for 3-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpentan-2-ol is CCC(C)C(O)CS(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpentan-2-ol?
The InChIKey is IFBCHNSUEYLCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3O3S/c1-3-9(2)12(17)8-20(18,19)11-6-4-5-10(7-11)13(14,15)16/h4-7,9,12,17H,3,8H2,1-2H3.
What are the key properties of 3-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpentan-2-ol?
3-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpentan-2-ol has a molecular weight of 310.34 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpentan-2-ol is sourced from PubChem (CID 106585340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).