1,1,1-trifluoro-7-methylsulfonylheptan-4-ol

C8H15F3O3S — CID 79952566

IUPAC1,1,1-trifluoro-7-methylsulfonylheptan-4-ol
SMILESCS(=O)(=O)CCCC(O)CCC(F)(F)F
InChIInChI=1S/C8H15F3O3S/c1-15(13,14)6-2-3-7(12)4-5-8(9,10)11/h7,12H,2-6H2,1H3
InChIKeyXSYYXHMIFGRHNM-UHFFFAOYSA-N
MW248.27 g/mol
LogP1.51
Rot. Bonds6

About 1,1,1-trifluoro-7-methylsulfonylheptan-4-ol

1,1,1-trifluoro-7-methylsulfonylheptan-4-ol (PubChem CID 79952566) has the molecular formula C8H15F3O3S and a molecular weight of 248.27 g/mol. Its IUPAC name is 1,1,1-trifluoro-7-methylsulfonylheptan-4-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-7-methylsulfonylheptan-4-ol
PubChem CID79952566
Molecular FormulaC8H15F3O3S
Molecular Weight248.27 g/mol
Exact Mass248.07
IUPAC Name1,1,1-trifluoro-7-methylsulfonylheptan-4-ol
SMILESCS(=O)(=O)CCCC(O)CCC(F)(F)F
InChIInChI=1S/C8H15F3O3S/c1-15(13,14)6-2-3-7(12)4-5-8(9,10)11/h7,12H,2-6H2,1H3
InChIKeyXSYYXHMIFGRHNM-UHFFFAOYSA-N
XLogP1.51
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-7-methylsulfonylheptan-4-ol?
The IUPAC name of 1,1,1-trifluoro-7-methylsulfonylheptan-4-ol (CID 79952566) is 1,1,1-trifluoro-7-methylsulfonylheptan-4-ol.
What is the SMILES notation for 1,1,1-trifluoro-7-methylsulfonylheptan-4-ol?
The canonical SMILES for 1,1,1-trifluoro-7-methylsulfonylheptan-4-ol is CS(=O)(=O)CCCC(O)CCC(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-7-methylsulfonylheptan-4-ol?
The InChIKey is XSYYXHMIFGRHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3O3S/c1-15(13,14)6-2-3-7(12)4-5-8(9,10)11/h7,12H,2-6H2,1H3.
What are the key properties of 1,1,1-trifluoro-7-methylsulfonylheptan-4-ol?
1,1,1-trifluoro-7-methylsulfonylheptan-4-ol has a molecular weight of 248.27 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-7-methylsulfonylheptan-4-ol is sourced from PubChem (CID 79952566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).