4-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]pentan-2-ol

C13H17F3O3S — CID 63201412

IUPAC4-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]pentan-2-ol
SMILESCC(C)C(c1ccc(S(=O)(=O)C(F)(F)F)cc1)C(C)O
InChIInChI=1S/C13H17F3O3S/c1-8(2)12(9(3)17)10-4-6-11(7-5-10)20(18,19)13(14,15)16/h4-9,12,17H,1-3H3
InChIKeyBRLWJSMYJFFTJU-UHFFFAOYSA-N
MW310.34 g/mol
LogP3.10
Rot. Bonds4

About 4-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]pentan-2-ol

4-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]pentan-2-ol (PubChem CID 63201412) has the molecular formula C13H17F3O3S and a molecular weight of 310.34 g/mol. Its IUPAC name is 4-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]pentan-2-ol.

Molecular Properties

Compound Name4-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]pentan-2-ol
PubChem CID63201412
Molecular FormulaC13H17F3O3S
Molecular Weight310.34 g/mol
Exact Mass310.09
IUPAC Name4-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]pentan-2-ol
SMILESCC(C)C(c1ccc(S(=O)(=O)C(F)(F)F)cc1)C(C)O
InChIInChI=1S/C13H17F3O3S/c1-8(2)12(9(3)17)10-4-6-11(7-5-10)20(18,19)13(14,15)16/h4-9,12,17H,1-3H3
InChIKeyBRLWJSMYJFFTJU-UHFFFAOYSA-N
XLogP3.10
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]pentan-2-ol?
The IUPAC name of 4-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]pentan-2-ol (CID 63201412) is 4-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]pentan-2-ol.
What is the SMILES notation for 4-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]pentan-2-ol?
The canonical SMILES for 4-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]pentan-2-ol is CC(C)C(c1ccc(S(=O)(=O)C(F)(F)F)cc1)C(C)O.
What is the InChIKey of 4-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]pentan-2-ol?
The InChIKey is BRLWJSMYJFFTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3O3S/c1-8(2)12(9(3)17)10-4-6-11(7-5-10)20(18,19)13(14,15)16/h4-9,12,17H,1-3H3.
What are the key properties of 4-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]pentan-2-ol?
4-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]pentan-2-ol has a molecular weight of 310.34 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]pentan-2-ol is sourced from PubChem (CID 63201412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).