ethyl 5-(trifluoromethylsulfonyloxy)-2,3,6,7-tetrahydrooxepine-4-carboxylate

C10H13F3O6S — CID 129248381

IUPACethyl 5-(trifluoromethylsulfonyloxy)-2,3,6,7-tetrahydrooxepine-4-carboxylate
SMILESCCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CCOCC1
InChIInChI=1S/C10H13F3O6S/c1-2-18-9(14)7-3-5-17-6-4-8(7)19-20(15,16)10(11,12)13/h2-6H2,1H3
InChIKeyJCQSFQRVTNBVNP-UHFFFAOYSA-N
MW318.27 g/mol
LogP1.48
Rot. Bonds4

About ethyl 5-(trifluoromethylsulfonyloxy)-2,3,6,7-tetrahydrooxepine-4-carboxylate

ethyl 5-(trifluoromethylsulfonyloxy)-2,3,6,7-tetrahydrooxepine-4-carboxylate (PubChem CID 129248381) has the molecular formula C10H13F3O6S and a molecular weight of 318.27 g/mol. Its IUPAC name is ethyl 5-(trifluoromethylsulfonyloxy)-2,3,6,7-tetrahydrooxepine-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(trifluoromethylsulfonyloxy)-2,3,6,7-tetrahydrooxepine-4-carboxylate
PubChem CID129248381
Molecular FormulaC10H13F3O6S
Molecular Weight318.27 g/mol
Exact Mass318.04
IUPAC Nameethyl 5-(trifluoromethylsulfonyloxy)-2,3,6,7-tetrahydrooxepine-4-carboxylate
SMILESCCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CCOCC1
InChIInChI=1S/C10H13F3O6S/c1-2-18-9(14)7-3-5-17-6-4-8(7)19-20(15,16)10(11,12)13/h2-6H2,1H3
InChIKeyJCQSFQRVTNBVNP-UHFFFAOYSA-N
XLogP1.48
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.27
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 ethyl 5-(trifluoromethylsulfonyloxy)-2,3,6,7-tetrahydrooxepine-4-carboxylate?
The IUPAC name of ethyl 5-(trifluoromethylsulfonyloxy)-2,3,6,7-tetrahydrooxepine-4-carboxylate (CID 129248381) is ethyl 5-(trifluoromethylsulfonyloxy)-2,3,6,7-tetrahydrooxepine-4-carboxylate.
What is the SMILES notation for ethyl 5-(trifluoromethylsulfonyloxy)-2,3,6,7-tetrahydrooxepine-4-carboxylate?
The canonical SMILES for ethyl 5-(trifluoromethylsulfonyloxy)-2,3,6,7-tetrahydrooxepine-4-carboxylate is CCOC(=O)C1=C(OS(=O)(=O)C(F)(F)F)CCOCC1.
What is the InChIKey of ethyl 5-(trifluoromethylsulfonyloxy)-2,3,6,7-tetrahydrooxepine-4-carboxylate?
The InChIKey is JCQSFQRVTNBVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3O6S/c1-2-18-9(14)7-3-5-17-6-4-8(7)19-20(15,16)10(11,12)13/h2-6H2,1H3.
What are the key properties of ethyl 5-(trifluoromethylsulfonyloxy)-2,3,6,7-tetrahydrooxepine-4-carboxylate?
ethyl 5-(trifluoromethylsulfonyloxy)-2,3,6,7-tetrahydrooxepine-4-carboxylate has a molecular weight of 318.27 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(trifluoromethylsulfonyloxy)-2,3,6,7-tetrahydrooxepine-4-carboxylate is sourced from PubChem (CID 129248381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).