3-(trifluoromethyl)hexyl methanesulfonate

C8H15F3O3S — CID 59378439

IUPAC3-(trifluoromethyl)hexyl methanesulfonate
SMILESCCCC(CCOS(C)(=O)=O)C(F)(F)F
InChIInChI=1S/C8H15F3O3S/c1-3-4-7(8(9,10)11)5-6-14-15(2,12)13/h7H,3-6H2,1-2H3
InChIKeyWTBXZUCWIBLTRG-UHFFFAOYSA-N
MW248.27 g/mol
LogP2.33
Rot. Bonds6

About 3-(trifluoromethyl)hexyl methanesulfonate

3-(trifluoromethyl)hexyl methanesulfonate (PubChem CID 59378439) has the molecular formula C8H15F3O3S and a molecular weight of 248.27 g/mol. Its IUPAC name is 3-(trifluoromethyl)hexyl methanesulfonate.

Molecular Properties

Compound Name3-(trifluoromethyl)hexyl methanesulfonate
PubChem CID59378439
Molecular FormulaC8H15F3O3S
Molecular Weight248.27 g/mol
Exact Mass248.07
IUPAC Name3-(trifluoromethyl)hexyl methanesulfonate
SMILESCCCC(CCOS(C)(=O)=O)C(F)(F)F
InChIInChI=1S/C8H15F3O3S/c1-3-4-7(8(9,10)11)5-6-14-15(2,12)13/h7H,3-6H2,1-2H3
InChIKeyWTBXZUCWIBLTRG-UHFFFAOYSA-N
XLogP2.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)hexyl methanesulfonate?
The IUPAC name of 3-(trifluoromethyl)hexyl methanesulfonate (CID 59378439) is 3-(trifluoromethyl)hexyl methanesulfonate.
What is the SMILES notation for 3-(trifluoromethyl)hexyl methanesulfonate?
The canonical SMILES for 3-(trifluoromethyl)hexyl methanesulfonate is CCCC(CCOS(C)(=O)=O)C(F)(F)F.
What is the InChIKey of 3-(trifluoromethyl)hexyl methanesulfonate?
The InChIKey is WTBXZUCWIBLTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3O3S/c1-3-4-7(8(9,10)11)5-6-14-15(2,12)13/h7H,3-6H2,1-2H3.
What are the key properties of 3-(trifluoromethyl)hexyl methanesulfonate?
3-(trifluoromethyl)hexyl methanesulfonate has a molecular weight of 248.27 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)hexyl methanesulfonate is sourced from PubChem (CID 59378439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).