methyl (4R)-4-methyl-2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate

C9H11F3O5S — CID 59816159

IUPACmethyl (4R)-4-methyl-2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate
SMILESCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)C[C@H](C)C1
InChIInChI=1S/C9H11F3O5S/c1-5-3-6(8(13)16-2)7(4-5)17-18(14,15)9(10,11)12/h5H,3-4H2,1-2H3/t5-/m1/s1
InChIKeyZEPYCNSORYCFSB-RXMQYKEDSA-N
MW288.24 g/mol
LogP1.71
Rot. Bonds3

About methyl (4R)-4-methyl-2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate

methyl (4R)-4-methyl-2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate (PubChem CID 59816159) has the molecular formula C9H11F3O5S and a molecular weight of 288.24 g/mol. Its IUPAC name is methyl (4R)-4-methyl-2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-4-methyl-2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate
PubChem CID59816159
Molecular FormulaC9H11F3O5S
Molecular Weight288.24 g/mol
Exact Mass288.03
IUPAC Namemethyl (4R)-4-methyl-2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate
SMILESCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)C[C@H](C)C1
InChIInChI=1S/C9H11F3O5S/c1-5-3-6(8(13)16-2)7(4-5)17-18(14,15)9(10,11)12/h5H,3-4H2,1-2H3/t5-/m1/s1
InChIKeyZEPYCNSORYCFSB-RXMQYKEDSA-N
XLogP1.71
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.24
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-(trifluoromethanesulfonyloxy)cyclopent-1-ene-1-carboxylate
CID 10880291
Methyl 2-(((trifluoromethyl)sulfonyl)oxy)cyclohex-1-enecarboxylate
CID 11077056
Ethyl 2-(((trifluoromethyl)sulfonyl)oxy)cyclopent-1-enecarboxylate
CID 2779887
Methyl 6-methyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate
CID 13312133
2-[(Trifluoromethylsulfonyl)oxy]cycloheptene-1-carboxylic acid methyl ester
CID 14384481
Methyl 4,4-dimethyl-2-[(trifluoromethylsulfonyl)oxy]cyclohex-1-ene-1-carboxylate
CID 87120370
Methyl 6,6-dimethyl-2-(trifluoromethylsulfonyloxy)cyclohexene-1-carboxylate
CID 118626292
Ethyl 3-propan-2-yl-2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate
CID 164675441
Methyl 3-(trifluoromethylsulfonyloxy)bicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 12114964
Ethyl 4-methyl-2-(trifluoromethanesulfonyloxy)cyclohex-1-enecarboxylate
CID 21187513
Methyl 3,3-diethyl-2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate
CID 21364616
Methyl 5-propyl-2-trifluoromethanesulfonyloxycyclohex-1-enecarboxylate
CID 57552327

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-methyl-2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate?
The IUPAC name of methyl (4R)-4-methyl-2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate (CID 59816159) is methyl (4R)-4-methyl-2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate.
What is the SMILES notation for methyl (4R)-4-methyl-2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate?
The canonical SMILES for methyl (4R)-4-methyl-2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate is COC(=O)C1=C(OS(=O)(=O)C(F)(F)F)C[C@H](C)C1.
What is the InChIKey of methyl (4R)-4-methyl-2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate?
The InChIKey is ZEPYCNSORYCFSB-RXMQYKEDSA-N. The full InChI is InChI=1S/C9H11F3O5S/c1-5-3-6(8(13)16-2)7(4-5)17-18(14,15)9(10,11)12/h5H,3-4H2,1-2H3/t5-/m1/s1.
What are the key properties of methyl (4R)-4-methyl-2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate?
methyl (4R)-4-methyl-2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate has a molecular weight of 288.24 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-methyl-2-(trifluoromethylsulfonyloxy)cyclopentene-1-carboxylate is sourced from PubChem (CID 59816159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).