ethane;(3-methyl-1-oxo-2,2a,7,7a-tetrahydrocyclobuta[a]inden-6-yl) trifluoromethanesulfonate

C15H17F3O4S — CID 144634367

IUPACethane;(3-methyl-1-oxo-2,2a,7,7a-tetrahydrocyclobuta[a]inden-6-yl) trifluoromethanesulfonate
SMILESCC.Cc1ccc(OS(=O)(=O)C(F)(F)F)c2c1C1CC(=O)C1C2
InChIInChI=1S/C13H11F3O4S.C2H6/c1-6-2-3-11(20-21(18,19)13(14,15)16)9-4-7-8(12(6)9)5-10(7)17;1-2/h2-3,7-8H,4-5H2,1H3;1-2H3
InChIKeyUKOYBSIPMSAKMY-UHFFFAOYSA-N
MW350.36 g/mol
LogP3.48
Rot. Bonds2

About ethane;(3-methyl-1-oxo-2,2a,7,7a-tetrahydrocyclobuta[a]inden-6-yl) trifluoromethanesulfonate

ethane;(3-methyl-1-oxo-2,2a,7,7a-tetrahydrocyclobuta[a]inden-6-yl) trifluoromethanesulfonate (PubChem CID 144634367) has the molecular formula C15H17F3O4S and a molecular weight of 350.36 g/mol. Its IUPAC name is ethane;(3-methyl-1-oxo-2,2a,7,7a-tetrahydrocyclobuta[a]inden-6-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Nameethane;(3-methyl-1-oxo-2,2a,7,7a-tetrahydrocyclobuta[a]inden-6-yl) trifluoromethanesulfonate
PubChem CID144634367
Molecular FormulaC15H17F3O4S
Molecular Weight350.36 g/mol
Exact Mass350.08
IUPAC Nameethane;(3-methyl-1-oxo-2,2a,7,7a-tetrahydrocyclobuta[a]inden-6-yl) trifluoromethanesulfonate
SMILESCC.Cc1ccc(OS(=O)(=O)C(F)(F)F)c2c1C1CC(=O)C1C2
InChIInChI=1S/C13H11F3O4S.C2H6/c1-6-2-3-11(20-21(18,19)13(14,15)16)9-4-7-8(12(6)9)5-10(7)17;1-2/h2-3,7-8H,4-5H2,1H3;1-2H3
InChIKeyUKOYBSIPMSAKMY-UHFFFAOYSA-N
XLogP3.48
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethane;(3-methyl-1-oxo-2,2a,7,7a-tetrahydrocyclobuta[a]inden-6-yl) trifluoromethanesulfonate?
The IUPAC name of ethane;(3-methyl-1-oxo-2,2a,7,7a-tetrahydrocyclobuta[a]inden-6-yl) trifluoromethanesulfonate (CID 144634367) is ethane;(3-methyl-1-oxo-2,2a,7,7a-tetrahydrocyclobuta[a]inden-6-yl) trifluoromethanesulfonate.
What is the SMILES notation for ethane;(3-methyl-1-oxo-2,2a,7,7a-tetrahydrocyclobuta[a]inden-6-yl) trifluoromethanesulfonate?
The canonical SMILES for ethane;(3-methyl-1-oxo-2,2a,7,7a-tetrahydrocyclobuta[a]inden-6-yl) trifluoromethanesulfonate is CC.Cc1ccc(OS(=O)(=O)C(F)(F)F)c2c1C1CC(=O)C1C2.
What is the InChIKey of ethane;(3-methyl-1-oxo-2,2a,7,7a-tetrahydrocyclobuta[a]inden-6-yl) trifluoromethanesulfonate?
The InChIKey is UKOYBSIPMSAKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3O4S.C2H6/c1-6-2-3-11(20-21(18,19)13(14,15)16)9-4-7-8(12(6)9)5-10(7)17;1-2/h2-3,7-8H,4-5H2,1H3;1-2H3.
What are the key properties of ethane;(3-methyl-1-oxo-2,2a,7,7a-tetrahydrocyclobuta[a]inden-6-yl) trifluoromethanesulfonate?
ethane;(3-methyl-1-oxo-2,2a,7,7a-tetrahydrocyclobuta[a]inden-6-yl) trifluoromethanesulfonate has a molecular weight of 350.36 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3-methyl-1-oxo-2,2a,7,7a-tetrahydrocyclobuta[a]inden-6-yl) trifluoromethanesulfonate is sourced from PubChem (CID 144634367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).