[(3R)-1-cyclopropyl-4-oxopentan-3-yl] trifluoromethanesulfonate

C9H13F3O4S — CID 88953660

IUPAC[(3R)-1-cyclopropyl-4-oxopentan-3-yl] trifluoromethanesulfonate
SMILESCC(=O)[C@@H](CCC1CC1)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H13F3O4S/c1-6(13)8(5-4-7-2-3-7)16-17(14,15)9(10,11)12/h7-8H,2-5H2,1H3/t8-/m1/s1
InChIKeyMAZIPFPIRBCOHE-MRVPVSSYSA-N
MW274.26 g/mol
LogP2.00
Rot. Bonds6

About [(3R)-1-cyclopropyl-4-oxopentan-3-yl] trifluoromethanesulfonate

[(3R)-1-cyclopropyl-4-oxopentan-3-yl] trifluoromethanesulfonate (PubChem CID 88953660) has the molecular formula C9H13F3O4S and a molecular weight of 274.26 g/mol. Its IUPAC name is [(3R)-1-cyclopropyl-4-oxopentan-3-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3R)-1-cyclopropyl-4-oxopentan-3-yl] trifluoromethanesulfonate
PubChem CID88953660
Molecular FormulaC9H13F3O4S
Molecular Weight274.26 g/mol
Exact Mass274.05
IUPAC Name[(3R)-1-cyclopropyl-4-oxopentan-3-yl] trifluoromethanesulfonate
SMILESCC(=O)[C@@H](CCC1CC1)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H13F3O4S/c1-6(13)8(5-4-7-2-3-7)16-17(14,15)9(10,11)12/h7-8H,2-5H2,1H3/t8-/m1/s1
InChIKeyMAZIPFPIRBCOHE-MRVPVSSYSA-N
XLogP2.00
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.26
LogP ≤ 52.00
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 [(3R)-1-cyclopropyl-4-oxopentan-3-yl] trifluoromethanesulfonate?
The IUPAC name of [(3R)-1-cyclopropyl-4-oxopentan-3-yl] trifluoromethanesulfonate (CID 88953660) is [(3R)-1-cyclopropyl-4-oxopentan-3-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(3R)-1-cyclopropyl-4-oxopentan-3-yl] trifluoromethanesulfonate?
The canonical SMILES for [(3R)-1-cyclopropyl-4-oxopentan-3-yl] trifluoromethanesulfonate is CC(=O)[C@@H](CCC1CC1)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [(3R)-1-cyclopropyl-4-oxopentan-3-yl] trifluoromethanesulfonate?
The InChIKey is MAZIPFPIRBCOHE-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H13F3O4S/c1-6(13)8(5-4-7-2-3-7)16-17(14,15)9(10,11)12/h7-8H,2-5H2,1H3/t8-/m1/s1.
What are the key properties of [(3R)-1-cyclopropyl-4-oxopentan-3-yl] trifluoromethanesulfonate?
[(3R)-1-cyclopropyl-4-oxopentan-3-yl] trifluoromethanesulfonate has a molecular weight of 274.26 g/mol, XLogP of 2.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-cyclopropyl-4-oxopentan-3-yl] trifluoromethanesulfonate is sourced from PubChem (CID 88953660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).