4-[3-(trifluoromethyl)phenyl]sulfonylpentan-2-ol

C12H15F3O3S — CID 106585343

IUPAC4-[3-(trifluoromethyl)phenyl]sulfonylpentan-2-ol
SMILESCC(O)CC(C)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H15F3O3S/c1-8(16)6-9(2)19(17,18)11-5-3-4-10(7-11)12(13,14)15/h3-5,7-9,16H,6H2,1-2H3
InChIKeyKICQTMULVYDCDA-UHFFFAOYSA-N
MW296.31 g/mol
LogP2.64
Rot. Bonds4

About 4-[3-(trifluoromethyl)phenyl]sulfonylpentan-2-ol

4-[3-(trifluoromethyl)phenyl]sulfonylpentan-2-ol (PubChem CID 106585343) has the molecular formula C12H15F3O3S and a molecular weight of 296.31 g/mol. Its IUPAC name is 4-[3-(trifluoromethyl)phenyl]sulfonylpentan-2-ol.

Molecular Properties

Compound Name4-[3-(trifluoromethyl)phenyl]sulfonylpentan-2-ol
PubChem CID106585343
Molecular FormulaC12H15F3O3S
Molecular Weight296.31 g/mol
Exact Mass296.07
IUPAC Name4-[3-(trifluoromethyl)phenyl]sulfonylpentan-2-ol
SMILESCC(O)CC(C)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H15F3O3S/c1-8(16)6-9(2)19(17,18)11-5-3-4-10(7-11)12(13,14)15/h3-5,7-9,16H,6H2,1-2H3
InChIKeyKICQTMULVYDCDA-UHFFFAOYSA-N
XLogP2.64
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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-Methyl-3-(4-methylphenyl)sulfonylpropan-1-ol
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1,1-Difluoro-3-methyl-1-(phenylsulfonyl)butan-2-ol
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3,5-Bis(trifluoromethyl)phenylsulfonylethanol
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(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 4-[3-(trifluoromethyl)phenyl]sulfonylpentan-2-ol?
The IUPAC name of 4-[3-(trifluoromethyl)phenyl]sulfonylpentan-2-ol (CID 106585343) is 4-[3-(trifluoromethyl)phenyl]sulfonylpentan-2-ol.
What is the SMILES notation for 4-[3-(trifluoromethyl)phenyl]sulfonylpentan-2-ol?
The canonical SMILES for 4-[3-(trifluoromethyl)phenyl]sulfonylpentan-2-ol is CC(O)CC(C)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-[3-(trifluoromethyl)phenyl]sulfonylpentan-2-ol?
The InChIKey is KICQTMULVYDCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3O3S/c1-8(16)6-9(2)19(17,18)11-5-3-4-10(7-11)12(13,14)15/h3-5,7-9,16H,6H2,1-2H3.
What are the key properties of 4-[3-(trifluoromethyl)phenyl]sulfonylpentan-2-ol?
4-[3-(trifluoromethyl)phenyl]sulfonylpentan-2-ol has a molecular weight of 296.31 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(trifluoromethyl)phenyl]sulfonylpentan-2-ol is sourced from PubChem (CID 106585343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).