5-methylsulfonyl-1-(2,2,2-trifluoroethoxy)pentan-2-ol

C8H15F3O4S — CID 103216681

IUPAC5-methylsulfonyl-1-(2,2,2-trifluoroethoxy)pentan-2-ol
SMILESCS(=O)(=O)CCCC(O)COCC(F)(F)F
InChIInChI=1S/C8H15F3O4S/c1-16(13,14)4-2-3-7(12)5-15-6-8(9,10)11/h7,12H,2-6H2,1H3
InChIKeyVQUGPQDGBGPDNE-UHFFFAOYSA-N
MW264.26 g/mol
LogP0.75
Rot. Bonds7

About 5-methylsulfonyl-1-(2,2,2-trifluoroethoxy)pentan-2-ol

5-methylsulfonyl-1-(2,2,2-trifluoroethoxy)pentan-2-ol (PubChem CID 103216681) has the molecular formula C8H15F3O4S and a molecular weight of 264.26 g/mol. Its IUPAC name is 5-methylsulfonyl-1-(2,2,2-trifluoroethoxy)pentan-2-ol.

Molecular Properties

Compound Name5-methylsulfonyl-1-(2,2,2-trifluoroethoxy)pentan-2-ol
PubChem CID103216681
Molecular FormulaC8H15F3O4S
Molecular Weight264.26 g/mol
Exact Mass264.06
IUPAC Name5-methylsulfonyl-1-(2,2,2-trifluoroethoxy)pentan-2-ol
SMILESCS(=O)(=O)CCCC(O)COCC(F)(F)F
InChIInChI=1S/C8H15F3O4S/c1-16(13,14)4-2-3-7(12)5-15-6-8(9,10)11/h7,12H,2-6H2,1H3
InChIKeyVQUGPQDGBGPDNE-UHFFFAOYSA-N
XLogP0.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-1-(2,2,2-trifluoroethoxy)pentan-2-ol?
The IUPAC name of 5-methylsulfonyl-1-(2,2,2-trifluoroethoxy)pentan-2-ol (CID 103216681) is 5-methylsulfonyl-1-(2,2,2-trifluoroethoxy)pentan-2-ol.
What is the SMILES notation for 5-methylsulfonyl-1-(2,2,2-trifluoroethoxy)pentan-2-ol?
The canonical SMILES for 5-methylsulfonyl-1-(2,2,2-trifluoroethoxy)pentan-2-ol is CS(=O)(=O)CCCC(O)COCC(F)(F)F.
What is the InChIKey of 5-methylsulfonyl-1-(2,2,2-trifluoroethoxy)pentan-2-ol?
The InChIKey is VQUGPQDGBGPDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3O4S/c1-16(13,14)4-2-3-7(12)5-15-6-8(9,10)11/h7,12H,2-6H2,1H3.
What are the key properties of 5-methylsulfonyl-1-(2,2,2-trifluoroethoxy)pentan-2-ol?
5-methylsulfonyl-1-(2,2,2-trifluoroethoxy)pentan-2-ol has a molecular weight of 264.26 g/mol, XLogP of 0.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-1-(2,2,2-trifluoroethoxy)pentan-2-ol is sourced from PubChem (CID 103216681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).