trifluoromethanesulfonate;(1S,5R)-5,8,8-trimethyl-1-(4-phenylpyridin-1-ium-1-carbonyl)-3-oxabicyclo[3.2.1]octan-2-one

C23H24F3NO6S — CID 11156274

IUPACtrifluoromethanesulfonate;(1S,5R)-5,8,8-trimethyl-1-(4-phenylpyridin-1-ium-1-carbonyl)-3-oxabicyclo[3.2.1]octan-2-one
SMILESCC1(C)[C@@]2(C)CC[C@]1(C(=O)[n+]1ccc(-c3ccccc3)cc1)C(=O)OC2.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C22H24NO3.CHF3O3S/c1-20(2)21(3)11-12-22(20,19(25)26-15-21)18(24)23-13-9-17(10-14-23)16-7-5-4-6-8-16;2-1(3,4)8(5,6)7/h4-10,13-14H,11-12,15H2,1-3H3;(H,5,6,7)/q+1;/p-1/t21-,22-;/m0./s1
InChIKeyKPUXNMWNPLNKMQ-VROPFNGYSA-M
MW499.51 g/mol
LogP3.70
Rot. Bonds2

About trifluoromethanesulfonate;(1S,5R)-5,8,8-trimethyl-1-(4-phenylpyridin-1-ium-1-carbonyl)-3-oxabicyclo[3.2.1]octan-2-one

trifluoromethanesulfonate;(1S,5R)-5,8,8-trimethyl-1-(4-phenylpyridin-1-ium-1-carbonyl)-3-oxabicyclo[3.2.1]octan-2-one (PubChem CID 11156274) has the molecular formula C23H24F3NO6S and a molecular weight of 499.51 g/mol. Its IUPAC name is trifluoromethanesulfonate;(1S,5R)-5,8,8-trimethyl-1-(4-phenylpyridin-1-ium-1-carbonyl)-3-oxabicyclo[3.2.1]octan-2-one.

Molecular Properties

Compound Nametrifluoromethanesulfonate;(1S,5R)-5,8,8-trimethyl-1-(4-phenylpyridin-1-ium-1-carbonyl)-3-oxabicyclo[3.2.1]octan-2-one
PubChem CID11156274
Molecular FormulaC23H24F3NO6S
Molecular Weight499.51 g/mol
Exact Mass499.13
IUPAC Nametrifluoromethanesulfonate;(1S,5R)-5,8,8-trimethyl-1-(4-phenylpyridin-1-ium-1-carbonyl)-3-oxabicyclo[3.2.1]octan-2-one
SMILESCC1(C)[C@@]2(C)CC[C@]1(C(=O)[n+]1ccc(-c3ccccc3)cc1)C(=O)OC2.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C22H24NO3.CHF3O3S/c1-20(2)21(3)11-12-22(20,19(25)26-15-21)18(24)23-13-9-17(10-14-23)16-7-5-4-6-8-16;2-1(3,4)8(5,6)7/h4-10,13-14H,11-12,15H2,1-3H3;(H,5,6,7)/q+1;/p-1/t21-,22-;/m0./s1
InChIKeyKPUXNMWNPLNKMQ-VROPFNGYSA-M
XLogP3.70
TPSA104.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.51
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze trifluoromethanesulfonate;(1S,5R)-5,8,8-trimethyl-1-(4-phenylpyridin-1-ium-1-carbonyl)-3-oxabicyclo[3.2.1]octan-2-one with MolForge

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Launch Full Analysis

Related Compounds

1-benzoyl-5-methyl-3-oxabicyclo[3.1.0]hexan-2-one
CID 102391621
(1S,5R)-1-[(1S)-1,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carbonyl]-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one
CID 101360911
(1S,5R)-1-amino-5,8,8-trimethyl-3-oxabicyclo[3.2.1]octan-2-one
CID 142709754
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CID 22239513
iodobenzene;trifluoromethanesulfonate
CID 18458510
benzenethiol;trifluoromethanesulfonate
CID 23284292
tert-butyl-[(6,6-dimethyl-4-phenyl-4,5-dihydrooxazin-2-ium-2-yl)oxy]-dimethylsilane;trifluoromethanesulfonate
CID 11397241
methanesulfonate;4-phenylpyridin-1-ium-1-amine
CID 56927584
3-anilino-6,6-dimethyl-2-[1-(2,2,2-trifluoroethyl)pyridin-1-ium-4-yl]-5,7-dihydro-1H-indol-4-one;trifluoromethanesulfonate
CID 118607184
1-benzyl-2,4,6-triphenylpyridin-1-ium;trifluoromethanesulfonate
CID 12655994
trifluoromethanesulfonate;2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethanamine
CID 44888214
diphenylsulfanium;trifluoromethanesulfonate
CID 22247522

Frequently Asked Questions

What is the IUPAC name of trifluoromethanesulfonate;(1S,5R)-5,8,8-trimethyl-1-(4-phenylpyridin-1-ium-1-carbonyl)-3-oxabicyclo[3.2.1]octan-2-one?
The IUPAC name of trifluoromethanesulfonate;(1S,5R)-5,8,8-trimethyl-1-(4-phenylpyridin-1-ium-1-carbonyl)-3-oxabicyclo[3.2.1]octan-2-one (CID 11156274) is trifluoromethanesulfonate;(1S,5R)-5,8,8-trimethyl-1-(4-phenylpyridin-1-ium-1-carbonyl)-3-oxabicyclo[3.2.1]octan-2-one.
What is the SMILES notation for trifluoromethanesulfonate;(1S,5R)-5,8,8-trimethyl-1-(4-phenylpyridin-1-ium-1-carbonyl)-3-oxabicyclo[3.2.1]octan-2-one?
The canonical SMILES for trifluoromethanesulfonate;(1S,5R)-5,8,8-trimethyl-1-(4-phenylpyridin-1-ium-1-carbonyl)-3-oxabicyclo[3.2.1]octan-2-one is CC1(C)[C@@]2(C)CC[C@]1(C(=O)[n+]1ccc(-c3ccccc3)cc1)C(=O)OC2.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of trifluoromethanesulfonate;(1S,5R)-5,8,8-trimethyl-1-(4-phenylpyridin-1-ium-1-carbonyl)-3-oxabicyclo[3.2.1]octan-2-one?
The InChIKey is KPUXNMWNPLNKMQ-VROPFNGYSA-M. The full InChI is InChI=1S/C22H24NO3.CHF3O3S/c1-20(2)21(3)11-12-22(20,19(25)26-15-21)18(24)23-13-9-17(10-14-23)16-7-5-4-6-8-16;2-1(3,4)8(5,6)7/h4-10,13-14H,11-12,15H2,1-3H3;(H,5,6,7)/q+1;/p-1/t21-,22-;/m0./s1.
What are the key properties of trifluoromethanesulfonate;(1S,5R)-5,8,8-trimethyl-1-(4-phenylpyridin-1-ium-1-carbonyl)-3-oxabicyclo[3.2.1]octan-2-one?
trifluoromethanesulfonate;(1S,5R)-5,8,8-trimethyl-1-(4-phenylpyridin-1-ium-1-carbonyl)-3-oxabicyclo[3.2.1]octan-2-one has a molecular weight of 499.51 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethanesulfonate;(1S,5R)-5,8,8-trimethyl-1-(4-phenylpyridin-1-ium-1-carbonyl)-3-oxabicyclo[3.2.1]octan-2-one is sourced from PubChem (CID 11156274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).