spiro[4.4]nonan-4-yl trifluoromethanesulfonate

C10H15F3O3S — CID 130702889

IUPACspiro[4.4]nonan-4-yl trifluoromethanesulfonate
SMILESO=S(=O)(OC1CCCC12CCCC2)C(F)(F)F
InChIInChI=1S/C10H15F3O3S/c11-10(12,13)17(14,15)16-8-4-3-7-9(8)5-1-2-6-9/h8H,1-7H2
InChIKeyCDFUPCWEEJABBW-UHFFFAOYSA-N
MW272.29 g/mol
LogP2.97
Rot. Bonds2

About spiro[4.4]nonan-4-yl trifluoromethanesulfonate

spiro[4.4]nonan-4-yl trifluoromethanesulfonate (PubChem CID 130702889) has the molecular formula C10H15F3O3S and a molecular weight of 272.29 g/mol. Its IUPAC name is spiro[4.4]nonan-4-yl trifluoromethanesulfonate.

Molecular Properties

Compound Namespiro[4.4]nonan-4-yl trifluoromethanesulfonate
PubChem CID130702889
Molecular FormulaC10H15F3O3S
Molecular Weight272.29 g/mol
Exact Mass272.07
IUPAC Namespiro[4.4]nonan-4-yl trifluoromethanesulfonate
SMILESO=S(=O)(OC1CCCC12CCCC2)C(F)(F)F
InChIInChI=1S/C10H15F3O3S/c11-10(12,13)17(14,15)16-8-4-3-7-9(8)5-1-2-6-9/h8H,1-7H2
InChIKeyCDFUPCWEEJABBW-UHFFFAOYSA-N
XLogP2.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 spiro[4.4]nonan-4-yl trifluoromethanesulfonate?
The IUPAC name of spiro[4.4]nonan-4-yl trifluoromethanesulfonate (CID 130702889) is spiro[4.4]nonan-4-yl trifluoromethanesulfonate.
What is the SMILES notation for spiro[4.4]nonan-4-yl trifluoromethanesulfonate?
The canonical SMILES for spiro[4.4]nonan-4-yl trifluoromethanesulfonate is O=S(=O)(OC1CCCC12CCCC2)C(F)(F)F.
What is the InChIKey of spiro[4.4]nonan-4-yl trifluoromethanesulfonate?
The InChIKey is CDFUPCWEEJABBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O3S/c11-10(12,13)17(14,15)16-8-4-3-7-9(8)5-1-2-6-9/h8H,1-7H2.
What are the key properties of spiro[4.4]nonan-4-yl trifluoromethanesulfonate?
spiro[4.4]nonan-4-yl trifluoromethanesulfonate has a molecular weight of 272.29 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[4.4]nonan-4-yl trifluoromethanesulfonate is sourced from PubChem (CID 130702889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).