[(1R,4S)-3,3-dimethyl-2,7-dioxo-1-bicyclo[2.2.1]heptanyl] trifluoromethanesulfonate

C10H11F3O5S — CID 101217855

IUPAC[(1R,4S)-3,3-dimethyl-2,7-dioxo-1-bicyclo[2.2.1]heptanyl] trifluoromethanesulfonate
SMILESCC1(C)C(=O)[C@@]2(OS(=O)(=O)C(F)(F)F)CC[C@@H]1C2=O
InChIInChI=1S/C10H11F3O5S/c1-8(2)5-3-4-9(6(5)14,7(8)15)18-19(16,17)10(11,12)13/h5H,3-4H2,1-2H3/t5-,9-/m1/s1
InChIKeyNCURGBIWWAVKLT-MLUIRONXSA-N
MW300.25 g/mol
LogP1.18
Rot. Bonds2

About [(1R,4S)-3,3-dimethyl-2,7-dioxo-1-bicyclo[2.2.1]heptanyl] trifluoromethanesulfonate

[(1R,4S)-3,3-dimethyl-2,7-dioxo-1-bicyclo[2.2.1]heptanyl] trifluoromethanesulfonate (PubChem CID 101217855) has the molecular formula C10H11F3O5S and a molecular weight of 300.25 g/mol. Its IUPAC name is [(1R,4S)-3,3-dimethyl-2,7-dioxo-1-bicyclo[2.2.1]heptanyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(1R,4S)-3,3-dimethyl-2,7-dioxo-1-bicyclo[2.2.1]heptanyl] trifluoromethanesulfonate
PubChem CID101217855
Molecular FormulaC10H11F3O5S
Molecular Weight300.25 g/mol
Exact Mass300.03
IUPAC Name[(1R,4S)-3,3-dimethyl-2,7-dioxo-1-bicyclo[2.2.1]heptanyl] trifluoromethanesulfonate
SMILESCC1(C)C(=O)[C@@]2(OS(=O)(=O)C(F)(F)F)CC[C@@H]1C2=O
InChIInChI=1S/C10H11F3O5S/c1-8(2)5-3-4-9(6(5)14,7(8)15)18-19(16,17)10(11,12)13/h5H,3-4H2,1-2H3/t5-,9-/m1/s1
InChIKeyNCURGBIWWAVKLT-MLUIRONXSA-N
XLogP1.18
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.25
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[(1R,4R,7S)-7-(chloromethyl)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl] trifluoromethanesulfonate
CID 11393436
(4,7,7-trimethyl-1-bicyclo[2.2.1]heptanyl) trifluoromethanesulfonate
CID 134895814
(7,7-dimethylspiro[bicyclo[2.2.1]heptane-2,1'-cyclopropane]-1-yl) trifluoromethanesulfonate
CID 85265549
(3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]hept-2-enyl) trifluoromethanesulfonate
CID 59390119
[2,3-difluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate
CID 59480887
(2,2-dimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl) trifluoromethanesulfonate
CID 72815896
(1,2,3,4,4-pentafluorocyclobut-2-en-1-yl) trifluoromethanesulfonate
CID 10851163
[(1R,4S)-3-bromo-7,7-dimethyl-2-bicyclo[2.2.1]hept-2-enyl] trifluoromethanesulfonate
CID 89043871
[(3aR,4S,7S,7aR)-2,2,4-trimethyl-6-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-yl] trifluoromethanesulfonate
CID 11209822
[(4aR,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-yl] trifluoromethanesulfonate
CID 132566863
(5-methyl(213C)cyclohepten-1-yl) trifluoromethanesulfonate
CID 11807395
[(5S)-5-methyl(113C)cyclohepten-1-yl] trifluoromethanesulfonate
CID 10912224

Frequently Asked Questions

What is the IUPAC name of [(1R,4S)-3,3-dimethyl-2,7-dioxo-1-bicyclo[2.2.1]heptanyl] trifluoromethanesulfonate?
The IUPAC name of [(1R,4S)-3,3-dimethyl-2,7-dioxo-1-bicyclo[2.2.1]heptanyl] trifluoromethanesulfonate (CID 101217855) is [(1R,4S)-3,3-dimethyl-2,7-dioxo-1-bicyclo[2.2.1]heptanyl] trifluoromethanesulfonate.
What is the SMILES notation for [(1R,4S)-3,3-dimethyl-2,7-dioxo-1-bicyclo[2.2.1]heptanyl] trifluoromethanesulfonate?
The canonical SMILES for [(1R,4S)-3,3-dimethyl-2,7-dioxo-1-bicyclo[2.2.1]heptanyl] trifluoromethanesulfonate is CC1(C)C(=O)[C@@]2(OS(=O)(=O)C(F)(F)F)CC[C@@H]1C2=O.
What is the InChIKey of [(1R,4S)-3,3-dimethyl-2,7-dioxo-1-bicyclo[2.2.1]heptanyl] trifluoromethanesulfonate?
The InChIKey is NCURGBIWWAVKLT-MLUIRONXSA-N. The full InChI is InChI=1S/C10H11F3O5S/c1-8(2)5-3-4-9(6(5)14,7(8)15)18-19(16,17)10(11,12)13/h5H,3-4H2,1-2H3/t5-,9-/m1/s1.
What are the key properties of [(1R,4S)-3,3-dimethyl-2,7-dioxo-1-bicyclo[2.2.1]heptanyl] trifluoromethanesulfonate?
[(1R,4S)-3,3-dimethyl-2,7-dioxo-1-bicyclo[2.2.1]heptanyl] trifluoromethanesulfonate has a molecular weight of 300.25 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S)-3,3-dimethyl-2,7-dioxo-1-bicyclo[2.2.1]heptanyl] trifluoromethanesulfonate is sourced from PubChem (CID 101217855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).