1-(trifluoromethylsulfonyl)ethanol

C3H5F3O3S — CID 126732557

IUPAC1-(trifluoromethylsulfonyl)ethanol
SMILESCC(O)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C3H5F3O3S/c1-2(7)10(8,9)3(4,5)6/h2,7H,1H3
InChIKeyDKJQQBMAIWVXEY-UHFFFAOYSA-N
MW178.13 g/mol
LogP0.26
Rot. Bonds1

About 1-(trifluoromethylsulfonyl)ethanol

1-(trifluoromethylsulfonyl)ethanol (PubChem CID 126732557) has the molecular formula C3H5F3O3S and a molecular weight of 178.13 g/mol. Its IUPAC name is 1-(trifluoromethylsulfonyl)ethanol.

Molecular Properties

Compound Name1-(trifluoromethylsulfonyl)ethanol
PubChem CID126732557
Molecular FormulaC3H5F3O3S
Molecular Weight178.13 g/mol
Exact Mass177.99
IUPAC Name1-(trifluoromethylsulfonyl)ethanol
SMILESCC(O)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C3H5F3O3S/c1-2(7)10(8,9)3(4,5)6/h2,7H,1H3
InChIKeyDKJQQBMAIWVXEY-UHFFFAOYSA-N
XLogP0.26
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.13
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethylsulfonyl)ethanol?
The IUPAC name of 1-(trifluoromethylsulfonyl)ethanol (CID 126732557) is 1-(trifluoromethylsulfonyl)ethanol.
What is the SMILES notation for 1-(trifluoromethylsulfonyl)ethanol?
The canonical SMILES for 1-(trifluoromethylsulfonyl)ethanol is CC(O)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-(trifluoromethylsulfonyl)ethanol?
The InChIKey is DKJQQBMAIWVXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5F3O3S/c1-2(7)10(8,9)3(4,5)6/h2,7H,1H3.
What are the key properties of 1-(trifluoromethylsulfonyl)ethanol?
1-(trifluoromethylsulfonyl)ethanol has a molecular weight of 178.13 g/mol, XLogP of 0.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethylsulfonyl)ethanol is sourced from PubChem (CID 126732557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).