[(1S,5R)-5-(2,2,2-trifluoroethoxy)cyclopent-2-en-1-yl]methyl methanesulfonate

C9H13F3O4S — CID 101108835

IUPAC[(1S,5R)-5-(2,2,2-trifluoroethoxy)cyclopent-2-en-1-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@@H]1C=CC[C@H]1OCC(F)(F)F
InChIInChI=1S/C9H13F3O4S/c1-17(13,14)16-5-7-3-2-4-8(7)15-6-9(10,11)12/h2-3,7-8H,4-6H2,1H3/t7-,8+/m0/s1
InChIKeyGWLLXUVZMGVJPG-JGVFFNPUSA-N
MW274.26 g/mol
LogP1.49
Rot. Bonds5

About [(1S,5R)-5-(2,2,2-trifluoroethoxy)cyclopent-2-en-1-yl]methyl methanesulfonate

[(1S,5R)-5-(2,2,2-trifluoroethoxy)cyclopent-2-en-1-yl]methyl methanesulfonate (PubChem CID 101108835) has the molecular formula C9H13F3O4S and a molecular weight of 274.26 g/mol. Its IUPAC name is [(1S,5R)-5-(2,2,2-trifluoroethoxy)cyclopent-2-en-1-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(1S,5R)-5-(2,2,2-trifluoroethoxy)cyclopent-2-en-1-yl]methyl methanesulfonate
PubChem CID101108835
Molecular FormulaC9H13F3O4S
Molecular Weight274.26 g/mol
Exact Mass274.05
IUPAC Name[(1S,5R)-5-(2,2,2-trifluoroethoxy)cyclopent-2-en-1-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@@H]1C=CC[C@H]1OCC(F)(F)F
InChIInChI=1S/C9H13F3O4S/c1-17(13,14)16-5-7-3-2-4-8(7)15-6-9(10,11)12/h2-3,7-8H,4-6H2,1H3/t7-,8+/m0/s1
InChIKeyGWLLXUVZMGVJPG-JGVFFNPUSA-N
XLogP1.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.26
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-5-(2,2,2-trifluoroethoxy)cyclopent-2-en-1-yl]methyl methanesulfonate?
The IUPAC name of [(1S,5R)-5-(2,2,2-trifluoroethoxy)cyclopent-2-en-1-yl]methyl methanesulfonate (CID 101108835) is [(1S,5R)-5-(2,2,2-trifluoroethoxy)cyclopent-2-en-1-yl]methyl methanesulfonate.
What is the SMILES notation for [(1S,5R)-5-(2,2,2-trifluoroethoxy)cyclopent-2-en-1-yl]methyl methanesulfonate?
The canonical SMILES for [(1S,5R)-5-(2,2,2-trifluoroethoxy)cyclopent-2-en-1-yl]methyl methanesulfonate is CS(=O)(=O)OC[C@@H]1C=CC[C@H]1OCC(F)(F)F.
What is the InChIKey of [(1S,5R)-5-(2,2,2-trifluoroethoxy)cyclopent-2-en-1-yl]methyl methanesulfonate?
The InChIKey is GWLLXUVZMGVJPG-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H13F3O4S/c1-17(13,14)16-5-7-3-2-4-8(7)15-6-9(10,11)12/h2-3,7-8H,4-6H2,1H3/t7-,8+/m0/s1.
What are the key properties of [(1S,5R)-5-(2,2,2-trifluoroethoxy)cyclopent-2-en-1-yl]methyl methanesulfonate?
[(1S,5R)-5-(2,2,2-trifluoroethoxy)cyclopent-2-en-1-yl]methyl methanesulfonate has a molecular weight of 274.26 g/mol, XLogP of 1.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-5-(2,2,2-trifluoroethoxy)cyclopent-2-en-1-yl]methyl methanesulfonate is sourced from PubChem (CID 101108835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).