2-methyl-4-[2-(trifluoromethylsulfonyl)phenoxy]butan-2-ol

C12H15F3O4S — CID 71862885

IUPAC2-methyl-4-[2-(trifluoromethylsulfonyl)phenoxy]butan-2-ol
SMILESCC(C)(O)CCOc1ccccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H15F3O4S/c1-11(2,16)7-8-19-9-5-3-4-6-10(9)20(17,18)12(13,14)15/h3-6,16H,7-8H2,1-2H3
InChIKeyHGSWHMZKQGYHET-UHFFFAOYSA-N
MW312.31 g/mol
LogP2.52
Rot. Bonds5

About 2-methyl-4-[2-(trifluoromethylsulfonyl)phenoxy]butan-2-ol

2-methyl-4-[2-(trifluoromethylsulfonyl)phenoxy]butan-2-ol (PubChem CID 71862885) has the molecular formula C12H15F3O4S and a molecular weight of 312.31 g/mol. Its IUPAC name is 2-methyl-4-[2-(trifluoromethylsulfonyl)phenoxy]butan-2-ol.

Molecular Properties

Compound Name2-methyl-4-[2-(trifluoromethylsulfonyl)phenoxy]butan-2-ol
PubChem CID71862885
Molecular FormulaC12H15F3O4S
Molecular Weight312.31 g/mol
Exact Mass312.06
IUPAC Name2-methyl-4-[2-(trifluoromethylsulfonyl)phenoxy]butan-2-ol
SMILESCC(C)(O)CCOc1ccccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H15F3O4S/c1-11(2,16)7-8-19-9-5-3-4-6-10(9)20(17,18)12(13,14)15/h3-6,16H,7-8H2,1-2H3
InChIKeyHGSWHMZKQGYHET-UHFFFAOYSA-N
XLogP2.52
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.31
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Trifluoromethylsulfonylanisole
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1-(Difluoromethylsulfinyl)-2-phenoxybenzene
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[Dimethyl-(4-prop-2-enoxyphenyl)-lambda4-sulfanyl] trifluoromethanesulfonate
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Dimethyl-(4-prop-2-enoxyphenyl)sulfanium;trifluoromethanesulfonate
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2-Methyl-1-(4-(methylsulfonyl)phenoxy)propan-2-ol
CID 60489767
1-(2-Methylprop-2-enoxy)-2-methylsulfonylbenzene
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2-(2,2,2-Trifluoroethoxy)-1,3,5-tris(trifluoromethylsulfonyl)benzene
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CID 13322073

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-(trifluoromethylsulfonyl)phenoxy]butan-2-ol?
The IUPAC name of 2-methyl-4-[2-(trifluoromethylsulfonyl)phenoxy]butan-2-ol (CID 71862885) is 2-methyl-4-[2-(trifluoromethylsulfonyl)phenoxy]butan-2-ol.
What is the SMILES notation for 2-methyl-4-[2-(trifluoromethylsulfonyl)phenoxy]butan-2-ol?
The canonical SMILES for 2-methyl-4-[2-(trifluoromethylsulfonyl)phenoxy]butan-2-ol is CC(C)(O)CCOc1ccccc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-methyl-4-[2-(trifluoromethylsulfonyl)phenoxy]butan-2-ol?
The InChIKey is HGSWHMZKQGYHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3O4S/c1-11(2,16)7-8-19-9-5-3-4-6-10(9)20(17,18)12(13,14)15/h3-6,16H,7-8H2,1-2H3.
What are the key properties of 2-methyl-4-[2-(trifluoromethylsulfonyl)phenoxy]butan-2-ol?
2-methyl-4-[2-(trifluoromethylsulfonyl)phenoxy]butan-2-ol has a molecular weight of 312.31 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-(trifluoromethylsulfonyl)phenoxy]butan-2-ol is sourced from PubChem (CID 71862885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).