[(4aR,7S,7aS)-6-oxo-2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate

C13H11F3O7S — CID 14654082

IUPAC[(4aR,7S,7aS)-6-oxo-2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate
SMILESO=C1O[C@@H]2COC(c3ccccc3)O[C@@H]2[C@@H]1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H11F3O7S/c14-13(15,16)24(18,19)23-10-9-8(21-11(10)17)6-20-12(22-9)7-4-2-1-3-5-7/h1-5,8-10,12H,6H2/t8-,9+,10+,12?/m1/s1
InChIKeyGRXYGPCXNHKDSX-TUMWXBPRSA-N
MW368.29 g/mol
LogP1.26
Rot. Bonds3

About [(4aR,7S,7aS)-6-oxo-2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate

[(4aR,7S,7aS)-6-oxo-2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate (PubChem CID 14654082) has the molecular formula C13H11F3O7S and a molecular weight of 368.29 g/mol. Its IUPAC name is [(4aR,7S,7aS)-6-oxo-2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(4aR,7S,7aS)-6-oxo-2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate
PubChem CID14654082
Molecular FormulaC13H11F3O7S
Molecular Weight368.29 g/mol
Exact Mass368.02
IUPAC Name[(4aR,7S,7aS)-6-oxo-2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate
SMILESO=C1O[C@@H]2COC(c3ccccc3)O[C@@H]2[C@@H]1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H11F3O7S/c14-13(15,16)24(18,19)23-10-9-8(21-11(10)17)6-20-12(22-9)7-4-2-1-3-5-7/h1-5,8-10,12H,6H2/t8-,9+,10+,12?/m1/s1
InChIKeyGRXYGPCXNHKDSX-TUMWXBPRSA-N
XLogP1.26
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.29
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [(4aR,7S,7aS)-6-oxo-2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate?
The IUPAC name of [(4aR,7S,7aS)-6-oxo-2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate (CID 14654082) is [(4aR,7S,7aS)-6-oxo-2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(4aR,7S,7aS)-6-oxo-2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate?
The canonical SMILES for [(4aR,7S,7aS)-6-oxo-2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate is O=C1O[C@@H]2COC(c3ccccc3)O[C@@H]2[C@@H]1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [(4aR,7S,7aS)-6-oxo-2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate?
The InChIKey is GRXYGPCXNHKDSX-TUMWXBPRSA-N. The full InChI is InChI=1S/C13H11F3O7S/c14-13(15,16)24(18,19)23-10-9-8(21-11(10)17)6-20-12(22-9)7-4-2-1-3-5-7/h1-5,8-10,12H,6H2/t8-,9+,10+,12?/m1/s1.
What are the key properties of [(4aR,7S,7aS)-6-oxo-2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate?
[(4aR,7S,7aS)-6-oxo-2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate has a molecular weight of 368.29 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7S,7aS)-6-oxo-2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-7-yl] trifluoromethanesulfonate is sourced from PubChem (CID 14654082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).