2-methylnonan-3-yl trifluoromethanesulfonate

C11H21F3O3S — CID 88947428

IUPAC2-methylnonan-3-yl trifluoromethanesulfonate
SMILESCCCCCCC(OS(=O)(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C11H21F3O3S/c1-4-5-6-7-8-10(9(2)3)17-18(15,16)11(12,13)14/h9-10H,4-8H2,1-3H3
InChIKeyWCGIUMHEHCSSDB-UHFFFAOYSA-N
MW290.35 g/mol
LogP3.85
Rot. Bonds8

About 2-methylnonan-3-yl trifluoromethanesulfonate

2-methylnonan-3-yl trifluoromethanesulfonate (PubChem CID 88947428) has the molecular formula C11H21F3O3S and a molecular weight of 290.35 g/mol. Its IUPAC name is 2-methylnonan-3-yl trifluoromethanesulfonate.

Molecular Properties

Compound Name2-methylnonan-3-yl trifluoromethanesulfonate
PubChem CID88947428
Molecular FormulaC11H21F3O3S
Molecular Weight290.35 g/mol
Exact Mass290.12
IUPAC Name2-methylnonan-3-yl trifluoromethanesulfonate
SMILESCCCCCCC(OS(=O)(=O)C(F)(F)F)C(C)C
InChIInChI=1S/C11H21F3O3S/c1-4-5-6-7-8-10(9(2)3)17-18(15,16)11(12,13)14/h9-10H,4-8H2,1-3H3
InChIKeyWCGIUMHEHCSSDB-UHFFFAOYSA-N
XLogP3.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 53.85
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'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylnonan-3-yl trifluoromethanesulfonate?
The IUPAC name of 2-methylnonan-3-yl trifluoromethanesulfonate (CID 88947428) is 2-methylnonan-3-yl trifluoromethanesulfonate.
What is the SMILES notation for 2-methylnonan-3-yl trifluoromethanesulfonate?
The canonical SMILES for 2-methylnonan-3-yl trifluoromethanesulfonate is CCCCCCC(OS(=O)(=O)C(F)(F)F)C(C)C.
What is the InChIKey of 2-methylnonan-3-yl trifluoromethanesulfonate?
The InChIKey is WCGIUMHEHCSSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3O3S/c1-4-5-6-7-8-10(9(2)3)17-18(15,16)11(12,13)14/h9-10H,4-8H2,1-3H3.
What are the key properties of 2-methylnonan-3-yl trifluoromethanesulfonate?
2-methylnonan-3-yl trifluoromethanesulfonate has a molecular weight of 290.35 g/mol, XLogP of 3.85, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylnonan-3-yl trifluoromethanesulfonate is sourced from PubChem (CID 88947428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).