3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutan-1-ol

C12H15F3O3S — CID 67054760

IUPAC3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutan-1-ol
SMILESCC(C)(CCO)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H15F3O3S/c1-11(2,6-7-16)19(17,18)10-5-3-4-9(8-10)12(13,14)15/h3-5,8,16H,6-7H2,1-2H3
InChIKeyQJUHEUGRFQHIQW-UHFFFAOYSA-N
MW296.31 g/mol
LogP2.64
Rot. Bonds4

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

3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutan-1-ol (PubChem CID 67054760) has the molecular formula C12H15F3O3S and a molecular weight of 296.31 g/mol. Its IUPAC name is 3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutan-1-ol.

Molecular Properties

Compound Name3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutan-1-ol
PubChem CID67054760
Molecular FormulaC12H15F3O3S
Molecular Weight296.31 g/mol
Exact Mass296.07
IUPAC Name3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutan-1-ol
SMILESCC(C)(CCO)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H15F3O3S/c1-11(2,6-7-16)19(17,18)10-5-3-4-9(8-10)12(13,14)15/h3-5,8,16H,6-7H2,1-2H3
InChIKeyQJUHEUGRFQHIQW-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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutan-1-ol?
The IUPAC name of 3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutan-1-ol (CID 67054760) is 3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutan-1-ol.
What is the SMILES notation for 3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutan-1-ol?
The canonical SMILES for 3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutan-1-ol is CC(C)(CCO)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutan-1-ol?
The InChIKey is QJUHEUGRFQHIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3O3S/c1-11(2,6-7-16)19(17,18)10-5-3-4-9(8-10)12(13,14)15/h3-5,8,16H,6-7H2,1-2H3.
What are the key properties of 3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutan-1-ol?
3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutan-1-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 3-methyl-3-[3-(trifluoromethyl)phenyl]sulfonylbutan-1-ol is sourced from PubChem (CID 67054760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).