2-propylheptyl trifluoromethanesulfonate

C11H21F3O3S — CID 87228609

IUPAC2-propylheptyl trifluoromethanesulfonate
SMILESCCCCCC(CCC)COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H21F3O3S/c1-3-5-6-8-10(7-4-2)9-17-18(15,16)11(12,13)14/h10H,3-9H2,1-2H3
InChIKeyILTZNSJTIGIXCW-UHFFFAOYSA-N
MW290.35 g/mol
LogP3.85
Rot. Bonds9

About 2-propylheptyl trifluoromethanesulfonate

2-propylheptyl trifluoromethanesulfonate (PubChem CID 87228609) has the molecular formula C11H21F3O3S and a molecular weight of 290.35 g/mol. Its IUPAC name is 2-propylheptyl trifluoromethanesulfonate.

Molecular Properties

Compound Name2-propylheptyl trifluoromethanesulfonate
PubChem CID87228609
Molecular FormulaC11H21F3O3S
Molecular Weight290.35 g/mol
Exact Mass290.12
IUPAC Name2-propylheptyl trifluoromethanesulfonate
SMILESCCCCCC(CCC)COS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H21F3O3S/c1-3-5-6-8-10(7-4-2)9-17-18(15,16)11(12,13)14/h10H,3-9H2,1-2H3
InChIKeyILTZNSJTIGIXCW-UHFFFAOYSA-N
XLogP3.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
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-propylheptyl trifluoromethanesulfonate?
The IUPAC name of 2-propylheptyl trifluoromethanesulfonate (CID 87228609) is 2-propylheptyl trifluoromethanesulfonate.
What is the SMILES notation for 2-propylheptyl trifluoromethanesulfonate?
The canonical SMILES for 2-propylheptyl trifluoromethanesulfonate is CCCCCC(CCC)COS(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-propylheptyl trifluoromethanesulfonate?
The InChIKey is ILTZNSJTIGIXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3O3S/c1-3-5-6-8-10(7-4-2)9-17-18(15,16)11(12,13)14/h10H,3-9H2,1-2H3.
What are the key properties of 2-propylheptyl trifluoromethanesulfonate?
2-propylheptyl trifluoromethanesulfonate has a molecular weight of 290.35 g/mol, XLogP of 3.85, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylheptyl trifluoromethanesulfonate is sourced from PubChem (CID 87228609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).