dodecyl 2,5-dimethyl-1,2-oxazol-2-ium-4-carboxylate;trifluoromethanesulfonate

C19H32F3NO6S — CID 169240562

IUPACdodecyl 2,5-dimethyl-1,2-oxazol-2-ium-4-carboxylate;trifluoromethanesulfonate
SMILESCCCCCCCCCCCCOC(=O)c1c[n+](C)oc1C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C18H32NO3.CHF3O3S/c1-4-5-6-7-8-9-10-11-12-13-14-21-18(20)17-15-19(3)22-16(17)2;2-1(3,4)8(5,6)7/h15H,4-14H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyJWVLIRGNIVECML-UHFFFAOYSA-M
MW459.53 g/mol
LogP4.54
Rot. Bonds12

About dodecyl 2,5-dimethyl-1,2-oxazol-2-ium-4-carboxylate;trifluoromethanesulfonate

dodecyl 2,5-dimethyl-1,2-oxazol-2-ium-4-carboxylate;trifluoromethanesulfonate (PubChem CID 169240562) has the molecular formula C19H32F3NO6S and a molecular weight of 459.53 g/mol. Its IUPAC name is dodecyl 2,5-dimethyl-1,2-oxazol-2-ium-4-carboxylate;trifluoromethanesulfonate.

Molecular Properties

Compound Namedodecyl 2,5-dimethyl-1,2-oxazol-2-ium-4-carboxylate;trifluoromethanesulfonate
PubChem CID169240562
Molecular FormulaC19H32F3NO6S
Molecular Weight459.53 g/mol
Exact Mass459.19
IUPAC Namedodecyl 2,5-dimethyl-1,2-oxazol-2-ium-4-carboxylate;trifluoromethanesulfonate
SMILESCCCCCCCCCCCCOC(=O)c1c[n+](C)oc1C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C18H32NO3.CHF3O3S/c1-4-5-6-7-8-9-10-11-12-13-14-21-18(20)17-15-19(3)22-16(17)2;2-1(3,4)8(5,6)7/h15H,4-14H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyJWVLIRGNIVECML-UHFFFAOYSA-M
XLogP4.54
TPSA100.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}

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Related Compounds

calcium bis(3-(2-undecoxycarbonylbenzoyl)oxypropane-1-sulfonate)
CID 101305129
potassium 3-(2-undecoxycarbonylbenzoyl)oxypropane-1-sulfonate
CID 101304976
calcium bis(3-(2-tetradecoxycarbonylbenzoyl)oxypropane-1-sulfonate)
CID 101305138
potassium 4-(2-octadecoxycarbonylbenzoyl)oxybutane-1-sulfonate
CID 101305059
calcium bis(4-(2-octadecoxycarbonylbenzoyl)oxybutane-1-sulfonate)
CID 101305212
sodium 4-(2-henicosoxycarbonylbenzoyl)oxybutane-1-sulfonate
CID 101304905
calcium bis(4-(2-dodecoxycarbonylbenzoyl)oxybutane-1-sulfonate)
CID 101305188
dioctyl 4-(trifluoromethylsulfonyloxy)benzene-1,2-dicarboxylate
CID 19089339
dioctyl benzene-1,2-dicarboxylate;sulfuric acid
CID 162321790
calcium bis(2-(2-tetracosoxycarbonylbenzoyl)oxyethanesulfonate)
CID 101305117
sodium 2-(2-icosoxycarbonylbenzoyl)oxyethanesulfonate
CID 101304675
calcium bis(2-(2-octadecoxycarbonylbenzoyl)oxyethanesulfonate)
CID 101305105

Frequently Asked Questions

What is the IUPAC name of dodecyl 2,5-dimethyl-1,2-oxazol-2-ium-4-carboxylate;trifluoromethanesulfonate?
The IUPAC name of dodecyl 2,5-dimethyl-1,2-oxazol-2-ium-4-carboxylate;trifluoromethanesulfonate (CID 169240562) is dodecyl 2,5-dimethyl-1,2-oxazol-2-ium-4-carboxylate;trifluoromethanesulfonate.
What is the SMILES notation for dodecyl 2,5-dimethyl-1,2-oxazol-2-ium-4-carboxylate;trifluoromethanesulfonate?
The canonical SMILES for dodecyl 2,5-dimethyl-1,2-oxazol-2-ium-4-carboxylate;trifluoromethanesulfonate is CCCCCCCCCCCCOC(=O)c1c[n+](C)oc1C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of dodecyl 2,5-dimethyl-1,2-oxazol-2-ium-4-carboxylate;trifluoromethanesulfonate?
The InChIKey is JWVLIRGNIVECML-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H32NO3.CHF3O3S/c1-4-5-6-7-8-9-10-11-12-13-14-21-18(20)17-15-19(3)22-16(17)2;2-1(3,4)8(5,6)7/h15H,4-14H2,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of dodecyl 2,5-dimethyl-1,2-oxazol-2-ium-4-carboxylate;trifluoromethanesulfonate?
dodecyl 2,5-dimethyl-1,2-oxazol-2-ium-4-carboxylate;trifluoromethanesulfonate has a molecular weight of 459.53 g/mol, XLogP of 4.54, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2,5-dimethyl-1,2-oxazol-2-ium-4-carboxylate;trifluoromethanesulfonate is sourced from PubChem (CID 169240562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).