[(3S,5R)-4-ethoxy-5-ethyl-3-methylcyclopenten-1-yl] trifluoromethanesulfonate

C11H17F3O4S — CID 89404631

IUPAC[(3S,5R)-4-ethoxy-5-ethyl-3-methylcyclopenten-1-yl] trifluoromethanesulfonate
SMILESCCOC1[C@@H](C)C=C(OS(=O)(=O)C(F)(F)F)[C@@H]1CC
InChIInChI=1S/C11H17F3O4S/c1-4-8-9(6-7(3)10(8)17-5-2)18-19(15,16)11(12,13)14/h6-8,10H,4-5H2,1-3H3/t7-,8-,10?/m0/s1
InChIKeyXNULJYXHHUATBU-JIBHNJPVSA-N
MW302.31 g/mol
LogP2.82
Rot. Bonds5

About [(3S,5R)-4-ethoxy-5-ethyl-3-methylcyclopenten-1-yl] trifluoromethanesulfonate

[(3S,5R)-4-ethoxy-5-ethyl-3-methylcyclopenten-1-yl] trifluoromethanesulfonate (PubChem CID 89404631) has the molecular formula C11H17F3O4S and a molecular weight of 302.31 g/mol. Its IUPAC name is [(3S,5R)-4-ethoxy-5-ethyl-3-methylcyclopenten-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3S,5R)-4-ethoxy-5-ethyl-3-methylcyclopenten-1-yl] trifluoromethanesulfonate
PubChem CID89404631
Molecular FormulaC11H17F3O4S
Molecular Weight302.31 g/mol
Exact Mass302.08
IUPAC Name[(3S,5R)-4-ethoxy-5-ethyl-3-methylcyclopenten-1-yl] trifluoromethanesulfonate
SMILESCCOC1[C@@H](C)C=C(OS(=O)(=O)C(F)(F)F)[C@@H]1CC
InChIInChI=1S/C11H17F3O4S/c1-4-8-9(6-7(3)10(8)17-5-2)18-19(15,16)11(12,13)14/h6-8,10H,4-5H2,1-3H3/t7-,8-,10?/m0/s1
InChIKeyXNULJYXHHUATBU-JIBHNJPVSA-N
XLogP2.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [(3S,5R)-4-ethoxy-5-ethyl-3-methylcyclopenten-1-yl] trifluoromethanesulfonate?
The IUPAC name of [(3S,5R)-4-ethoxy-5-ethyl-3-methylcyclopenten-1-yl] trifluoromethanesulfonate (CID 89404631) is [(3S,5R)-4-ethoxy-5-ethyl-3-methylcyclopenten-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(3S,5R)-4-ethoxy-5-ethyl-3-methylcyclopenten-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [(3S,5R)-4-ethoxy-5-ethyl-3-methylcyclopenten-1-yl] trifluoromethanesulfonate is CCOC1[C@@H](C)C=C(OS(=O)(=O)C(F)(F)F)[C@@H]1CC.
What is the InChIKey of [(3S,5R)-4-ethoxy-5-ethyl-3-methylcyclopenten-1-yl] trifluoromethanesulfonate?
The InChIKey is XNULJYXHHUATBU-JIBHNJPVSA-N. The full InChI is InChI=1S/C11H17F3O4S/c1-4-8-9(6-7(3)10(8)17-5-2)18-19(15,16)11(12,13)14/h6-8,10H,4-5H2,1-3H3/t7-,8-,10?/m0/s1.
What are the key properties of [(3S,5R)-4-ethoxy-5-ethyl-3-methylcyclopenten-1-yl] trifluoromethanesulfonate?
[(3S,5R)-4-ethoxy-5-ethyl-3-methylcyclopenten-1-yl] trifluoromethanesulfonate has a molecular weight of 302.31 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-4-ethoxy-5-ethyl-3-methylcyclopenten-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 89404631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).