methyl 6-(trifluoromethylsulfonyloxy)tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxylate

C19H17F3O5S — CID 134865565

IUPACmethyl 6-(trifluoromethylsulfonyloxy)tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxylate
SMILESCOC(=O)c1c2ccc(c1OS(=O)(=O)C(F)(F)F)CCc1ccc(cc1)CC2
InChIInChI=1S/C19H17F3O5S/c1-26-18(23)16-14-8-6-12-2-4-13(5-3-12)7-9-15(11-10-14)17(16)27-28(24,25)19(20,21)22/h2-5,10-11H,6-9H2,1H3
InChIKeyXZAHHAQLKSDVHN-UHFFFAOYSA-N
MW414.40 g/mol
LogP3.59
Rot. Bonds3

About methyl 6-(trifluoromethylsulfonyloxy)tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxylate

methyl 6-(trifluoromethylsulfonyloxy)tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxylate (PubChem CID 134865565) has the molecular formula C19H17F3O5S and a molecular weight of 414.40 g/mol. Its IUPAC name is methyl 6-(trifluoromethylsulfonyloxy)tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-(trifluoromethylsulfonyloxy)tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxylate
PubChem CID134865565
Molecular FormulaC19H17F3O5S
Molecular Weight414.40 g/mol
Exact Mass414.07
IUPAC Namemethyl 6-(trifluoromethylsulfonyloxy)tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxylate
SMILESCOC(=O)c1c2ccc(c1OS(=O)(=O)C(F)(F)F)CCc1ccc(cc1)CC2
InChIInChI=1S/C19H17F3O5S/c1-26-18(23)16-14-8-6-12-2-4-13(5-3-12)7-9-15(11-10-14)17(16)27-28(24,25)19(20,21)22/h2-5,10-11H,6-9H2,1H3
InChIKeyXZAHHAQLKSDVHN-UHFFFAOYSA-N
XLogP3.59
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.40
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-trifluoromethanesulfonyloxy-1-naphthoate
CID 11034997
Methyl 3-(trifluoromethylsulfonyloxy)-2-naphthoate
CID 18452917
Methyl 3,7-bis(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
CID 72545464
Ethyl 4,4''-difluoro-5'-methoxy-1,1':3',1''-terphenyl-4'-carboxylate
CID 76316803
Methyl 2,4-bis(4-fluorophenyl)-6-methoxybenzoate
CID 76320504
Methyl 2-hydroxy-4-methyl-6-(trifluoromethyl)benzoate
CID 10998923
Methyl 2-(trifluoromethylsulfonyloxy)-5-[2-(trifluoromethylsulfonyloxy)benzoyl]benzoate
CID 44238953
Methyl 3-hydroxy-1-(trifluoromethyl)-9,10-dihydrophenanthrene-2-carboxylate
CID 101576559
Ethyl 3,5-bis(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
CID 101808852
Methyl 2-trifluoromethylsulfonyloxy-4-methylbenzoate
CID 18474576
Ethyl 6-(((trifluoromethyl)sulfonyl)oxy)-2-naphthoate
CID 22002856
6-Fluoro-3-methyl-4-trifluoromethane-sulfonyloxynaphthalene-2-carboxylic acid methyl ester
CID 59350818

Frequently Asked Questions

What is the IUPAC name of methyl 6-(trifluoromethylsulfonyloxy)tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxylate?
The IUPAC name of methyl 6-(trifluoromethylsulfonyloxy)tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxylate (CID 134865565) is methyl 6-(trifluoromethylsulfonyloxy)tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxylate.
What is the SMILES notation for methyl 6-(trifluoromethylsulfonyloxy)tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxylate?
The canonical SMILES for methyl 6-(trifluoromethylsulfonyloxy)tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxylate is COC(=O)c1c2ccc(c1OS(=O)(=O)C(F)(F)F)CCc1ccc(cc1)CC2.
What is the InChIKey of methyl 6-(trifluoromethylsulfonyloxy)tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxylate?
The InChIKey is XZAHHAQLKSDVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3O5S/c1-26-18(23)16-14-8-6-12-2-4-13(5-3-12)7-9-15(11-10-14)17(16)27-28(24,25)19(20,21)22/h2-5,10-11H,6-9H2,1H3.
What are the key properties of methyl 6-(trifluoromethylsulfonyloxy)tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxylate?
methyl 6-(trifluoromethylsulfonyloxy)tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxylate has a molecular weight of 414.40 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(trifluoromethylsulfonyloxy)tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene-5-carboxylate is sourced from PubChem (CID 134865565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).