4,4-bis(trifluoromethylsulfonyl)butan-2-yl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylate

C15H16F6O8S2 — CID 58195706

IUPAC4,4-bis(trifluoromethylsulfonyl)butan-2-yl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylate
SMILESCC(CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)OC(=O)C1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C15H16F6O8S2/c1-5(2-9(30(24,25)14(16,17)18)31(26,27)15(19,20)21)28-13(23)10-6-3-7-8(4-6)12(22)29-11(7)10/h5-11H,2-4H2,1H3
InChIKeyQTKVYLVUPZKSSV-UHFFFAOYSA-N
MW502.41 g/mol
LogP1.70
Rot. Bonds6

About 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylate

4,4-bis(trifluoromethylsulfonyl)butan-2-yl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylate (PubChem CID 58195706) has the molecular formula C15H16F6O8S2 and a molecular weight of 502.41 g/mol. Its IUPAC name is 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylate.

Molecular Properties

Compound Name4,4-bis(trifluoromethylsulfonyl)butan-2-yl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylate
PubChem CID58195706
Molecular FormulaC15H16F6O8S2
Molecular Weight502.41 g/mol
Exact Mass502.02
IUPAC Name4,4-bis(trifluoromethylsulfonyl)butan-2-yl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylate
SMILESCC(CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)OC(=O)C1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C15H16F6O8S2/c1-5(2-9(30(24,25)14(16,17)18)31(26,27)15(19,20)21)28-13(23)10-6-3-7-8(4-6)12(22)29-11(7)10/h5-11H,2-4H2,1H3
InChIKeyQTKVYLVUPZKSSV-UHFFFAOYSA-N
XLogP1.70
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.41
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylate?
The IUPAC name of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylate (CID 58195706) is 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylate.
What is the SMILES notation for 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylate?
The canonical SMILES for 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylate is CC(CC(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)OC(=O)C1C2CC3C(=O)OC1C3C2.
What is the InChIKey of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylate?
The InChIKey is QTKVYLVUPZKSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F6O8S2/c1-5(2-9(30(24,25)14(16,17)18)31(26,27)15(19,20)21)28-13(23)10-6-3-7-8(4-6)12(22)29-11(7)10/h5-11H,2-4H2,1H3.
What are the key properties of 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylate?
4,4-bis(trifluoromethylsulfonyl)butan-2-yl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylate has a molecular weight of 502.41 g/mol, XLogP of 1.70, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(trifluoromethylsulfonyl)butan-2-yl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-2-carboxylate is sourced from PubChem (CID 58195706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).