6,6,6-trifluorohexyl methanesulfonate

C7H13F3O3S — CID 139941360

IUPAC6,6,6-trifluorohexyl methanesulfonate
SMILESCS(=O)(=O)OCCCCCC(F)(F)F
InChIInChI=1S/C7H13F3O3S/c1-14(11,12)13-6-4-2-3-5-7(8,9)10/h2-6H2,1H3
InChIKeyZXEFXDFNORCBQJ-UHFFFAOYSA-N
MW234.24 g/mol
LogP2.09
Rot. Bonds6

About 6,6,6-trifluorohexyl methanesulfonate

6,6,6-trifluorohexyl methanesulfonate (PubChem CID 139941360) has the molecular formula C7H13F3O3S and a molecular weight of 234.24 g/mol. Its IUPAC name is 6,6,6-trifluorohexyl methanesulfonate.

Molecular Properties

Compound Name6,6,6-trifluorohexyl methanesulfonate
PubChem CID139941360
Molecular FormulaC7H13F3O3S
Molecular Weight234.24 g/mol
Exact Mass234.05
IUPAC Name6,6,6-trifluorohexyl methanesulfonate
SMILESCS(=O)(=O)OCCCCCC(F)(F)F
InChIInChI=1S/C7H13F3O3S/c1-14(11,12)13-6-4-2-3-5-7(8,9)10/h2-6H2,1H3
InChIKeyZXEFXDFNORCBQJ-UHFFFAOYSA-N
XLogP2.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.24
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,6,6-trifluorohexyl methanesulfonate?
The IUPAC name of 6,6,6-trifluorohexyl methanesulfonate (CID 139941360) is 6,6,6-trifluorohexyl methanesulfonate.
What is the SMILES notation for 6,6,6-trifluorohexyl methanesulfonate?
The canonical SMILES for 6,6,6-trifluorohexyl methanesulfonate is CS(=O)(=O)OCCCCCC(F)(F)F.
What is the InChIKey of 6,6,6-trifluorohexyl methanesulfonate?
The InChIKey is ZXEFXDFNORCBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F3O3S/c1-14(11,12)13-6-4-2-3-5-7(8,9)10/h2-6H2,1H3.
What are the key properties of 6,6,6-trifluorohexyl methanesulfonate?
6,6,6-trifluorohexyl methanesulfonate has a molecular weight of 234.24 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,6-trifluorohexyl methanesulfonate is sourced from PubChem (CID 139941360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).