dimethyl (3aR,6aR)-2,5-bis(trifluoromethylsulfonyloxy)-1,4-dihydropentalene-3a,6a-dicarboxylate

C14H12F6O10S2 — CID 10918341

IUPACdimethyl (3aR,6aR)-2,5-bis(trifluoromethylsulfonyloxy)-1,4-dihydropentalene-3a,6a-dicarboxylate
SMILESCOC(=O)[C@]12C=C(OS(=O)(=O)C(F)(F)F)C[C@@]1(C(=O)OC)C=C(OS(=O)(=O)C(F)(F)F)C2
InChIInChI=1S/C14H12F6O10S2/c1-27-9(21)11-3-7(29-31(23,24)13(15,16)17)5-12(11,10(22)28-2)6-8(4-11)30-32(25,26)14(18,19)20/h3,6H,4-5H2,1-2H3/t11-,12+/m1/s1
InChIKeyBLWLFLMMAZLIHV-NEPJUHHUSA-N
MW518.36 g/mol
LogP1.61
Rot. Bonds6

About dimethyl (3aR,6aR)-2,5-bis(trifluoromethylsulfonyloxy)-1,4-dihydropentalene-3a,6a-dicarboxylate

dimethyl (3aR,6aR)-2,5-bis(trifluoromethylsulfonyloxy)-1,4-dihydropentalene-3a,6a-dicarboxylate (PubChem CID 10918341) has the molecular formula C14H12F6O10S2 and a molecular weight of 518.36 g/mol. Its IUPAC name is dimethyl (3aR,6aR)-2,5-bis(trifluoromethylsulfonyloxy)-1,4-dihydropentalene-3a,6a-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3aR,6aR)-2,5-bis(trifluoromethylsulfonyloxy)-1,4-dihydropentalene-3a,6a-dicarboxylate
PubChem CID10918341
Molecular FormulaC14H12F6O10S2
Molecular Weight518.36 g/mol
Exact Mass517.98
IUPAC Namedimethyl (3aR,6aR)-2,5-bis(trifluoromethylsulfonyloxy)-1,4-dihydropentalene-3a,6a-dicarboxylate
SMILESCOC(=O)[C@]12C=C(OS(=O)(=O)C(F)(F)F)C[C@@]1(C(=O)OC)C=C(OS(=O)(=O)C(F)(F)F)C2
InChIInChI=1S/C14H12F6O10S2/c1-27-9(21)11-3-7(29-31(23,24)13(15,16)17)5-12(11,10(22)28-2)6-8(4-11)30-32(25,26)14(18,19)20/h3,6H,4-5H2,1-2H3/t11-,12+/m1/s1
InChIKeyBLWLFLMMAZLIHV-NEPJUHHUSA-N
XLogP1.61
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.36
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

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[4-(trifluoromethylsulfonyloxy)-1,2,3,6-tetrahydropyridin-2-yl] 2,2-dimethylpropanoate
CID 87958626
methyl (1aS,3aR,6aS,6bR)-5,5,6b-trimethyl-2-(trifluoromethylsulfonyloxy)-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-1a-carboxylate
CID 10362472

Frequently Asked Questions

What is the IUPAC name of dimethyl (3aR,6aR)-2,5-bis(trifluoromethylsulfonyloxy)-1,4-dihydropentalene-3a,6a-dicarboxylate?
The IUPAC name of dimethyl (3aR,6aR)-2,5-bis(trifluoromethylsulfonyloxy)-1,4-dihydropentalene-3a,6a-dicarboxylate (CID 10918341) is dimethyl (3aR,6aR)-2,5-bis(trifluoromethylsulfonyloxy)-1,4-dihydropentalene-3a,6a-dicarboxylate.
What is the SMILES notation for dimethyl (3aR,6aR)-2,5-bis(trifluoromethylsulfonyloxy)-1,4-dihydropentalene-3a,6a-dicarboxylate?
The canonical SMILES for dimethyl (3aR,6aR)-2,5-bis(trifluoromethylsulfonyloxy)-1,4-dihydropentalene-3a,6a-dicarboxylate is COC(=O)[C@]12C=C(OS(=O)(=O)C(F)(F)F)C[C@@]1(C(=O)OC)C=C(OS(=O)(=O)C(F)(F)F)C2.
What is the InChIKey of dimethyl (3aR,6aR)-2,5-bis(trifluoromethylsulfonyloxy)-1,4-dihydropentalene-3a,6a-dicarboxylate?
The InChIKey is BLWLFLMMAZLIHV-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H12F6O10S2/c1-27-9(21)11-3-7(29-31(23,24)13(15,16)17)5-12(11,10(22)28-2)6-8(4-11)30-32(25,26)14(18,19)20/h3,6H,4-5H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of dimethyl (3aR,6aR)-2,5-bis(trifluoromethylsulfonyloxy)-1,4-dihydropentalene-3a,6a-dicarboxylate?
dimethyl (3aR,6aR)-2,5-bis(trifluoromethylsulfonyloxy)-1,4-dihydropentalene-3a,6a-dicarboxylate has a molecular weight of 518.36 g/mol, XLogP of 1.61, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3aR,6aR)-2,5-bis(trifluoromethylsulfonyloxy)-1,4-dihydropentalene-3a,6a-dicarboxylate is sourced from PubChem (CID 10918341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).