trifluoromethanesulfonate;3,4,4-trimethyl-2-[(2S,3S)-2-methyl-3-(4-methylphenyl)oxiran-2-yl]-5H-1,3-oxazol-3-ium

C17H22F3NO5S — CID 134919510

IUPACtrifluoromethanesulfonate;3,4,4-trimethyl-2-[(2S,3S)-2-methyl-3-(4-methylphenyl)oxiran-2-yl]-5H-1,3-oxazol-3-ium
SMILESCc1ccc([C@@H]2O[C@]2(C)C2=[N+](C)C(C)(C)CO2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H22NO2.CHF3O3S/c1-11-6-8-12(9-7-11)13-16(4,19-13)14-17(5)15(2,3)10-18-14;2-1(3,4)8(5,6)7/h6-9,13H,10H2,1-5H3;(H,5,6,7)/q+1;/p-1/t13-,16-;/m0./s1
InChIKeyJUSHGPUTGLDWFF-LINSIKMZSA-M
MW409.43 g/mol
LogP2.73
Rot. Bonds2

About trifluoromethanesulfonate;3,4,4-trimethyl-2-[(2S,3S)-2-methyl-3-(4-methylphenyl)oxiran-2-yl]-5H-1,3-oxazol-3-ium

trifluoromethanesulfonate;3,4,4-trimethyl-2-[(2S,3S)-2-methyl-3-(4-methylphenyl)oxiran-2-yl]-5H-1,3-oxazol-3-ium (PubChem CID 134919510) has the molecular formula C17H22F3NO5S and a molecular weight of 409.43 g/mol. Its IUPAC name is trifluoromethanesulfonate;3,4,4-trimethyl-2-[(2S,3S)-2-methyl-3-(4-methylphenyl)oxiran-2-yl]-5H-1,3-oxazol-3-ium.

Molecular Properties

Compound Nametrifluoromethanesulfonate;3,4,4-trimethyl-2-[(2S,3S)-2-methyl-3-(4-methylphenyl)oxiran-2-yl]-5H-1,3-oxazol-3-ium
PubChem CID134919510
Molecular FormulaC17H22F3NO5S
Molecular Weight409.43 g/mol
Exact Mass409.12
IUPAC Nametrifluoromethanesulfonate;3,4,4-trimethyl-2-[(2S,3S)-2-methyl-3-(4-methylphenyl)oxiran-2-yl]-5H-1,3-oxazol-3-ium
SMILESCc1ccc([C@@H]2O[C@]2(C)C2=[N+](C)C(C)(C)CO2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H22NO2.CHF3O3S/c1-11-6-8-12(9-7-11)13-16(4,19-13)14-17(5)15(2,3)10-18-14;2-1(3,4)8(5,6)7/h6-9,13H,10H2,1-5H3;(H,5,6,7)/q+1;/p-1/t13-,16-;/m0./s1
InChIKeyJUSHGPUTGLDWFF-LINSIKMZSA-M
XLogP2.73
TPSA81.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze trifluoromethanesulfonate;3,4,4-trimethyl-2-[(2S,3S)-2-methyl-3-(4-methylphenyl)oxiran-2-yl]-5H-1,3-oxazol-3-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2S,3R)-2,3-dimethyl-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole
CID 15402864
2-[(2S,3R)-3-deuterio-2-methyl-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole
CID 15472098
4,4-dimethyl-2-[(2S,3R)-2-methyl-3-(4-methylphenyl)oxiran-2-yl]-5H-1,3-oxazole
CID 100931875
4,4-dimethyl-2-[(2S,3S)-2-methyl-3-(4-methylphenyl)oxiran-2-yl]-5H-1,3-oxazole
CID 101717469
4,4-dimethyl-2-[(2R,3S)-2-(3-methylbut-2-enyl)-3-(4-methylphenyl)oxiran-2-yl]-5H-1,3-oxazole
CID 10590286
4,4-dimethyl-2-[(2R,3R)-2-methyl-3-(4-methylphenyl)oxiran-2-yl]-5H-1,3-oxazole
CID 10658024
4,4-dimethyl-2-[(2R,3S)-3-(4-methylphenyl)-2-prop-2-enyloxiran-2-yl]-5H-1,3-oxazole
CID 10659732
2-[(2R,3S)-2-ethyl-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole
CID 10730005
2-[(2R,3R)-2-ethyl-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole
CID 10730006
tributyl-[(2S,3S)-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-(4-methylphenyl)oxiran-2-yl]stannane
CID 10792071
4,4-dimethyl-2-[(2R,3S)-2-methyl-3-(4-methylphenyl)oxiran-2-yl]-5H-1,3-oxazole
CID 15472097
2-[(2S,3R)-2-ethyl-3-(4-methylphenyl)oxiran-2-yl]-4,4-dimethyl-5H-1,3-oxazole
CID 101717458

Frequently Asked Questions

What is the IUPAC name of trifluoromethanesulfonate;3,4,4-trimethyl-2-[(2S,3S)-2-methyl-3-(4-methylphenyl)oxiran-2-yl]-5H-1,3-oxazol-3-ium?
The IUPAC name of trifluoromethanesulfonate;3,4,4-trimethyl-2-[(2S,3S)-2-methyl-3-(4-methylphenyl)oxiran-2-yl]-5H-1,3-oxazol-3-ium (CID 134919510) is trifluoromethanesulfonate;3,4,4-trimethyl-2-[(2S,3S)-2-methyl-3-(4-methylphenyl)oxiran-2-yl]-5H-1,3-oxazol-3-ium.
What is the SMILES notation for trifluoromethanesulfonate;3,4,4-trimethyl-2-[(2S,3S)-2-methyl-3-(4-methylphenyl)oxiran-2-yl]-5H-1,3-oxazol-3-ium?
The canonical SMILES for trifluoromethanesulfonate;3,4,4-trimethyl-2-[(2S,3S)-2-methyl-3-(4-methylphenyl)oxiran-2-yl]-5H-1,3-oxazol-3-ium is Cc1ccc([C@@H]2O[C@]2(C)C2=[N+](C)C(C)(C)CO2)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of trifluoromethanesulfonate;3,4,4-trimethyl-2-[(2S,3S)-2-methyl-3-(4-methylphenyl)oxiran-2-yl]-5H-1,3-oxazol-3-ium?
The InChIKey is JUSHGPUTGLDWFF-LINSIKMZSA-M. The full InChI is InChI=1S/C16H22NO2.CHF3O3S/c1-11-6-8-12(9-7-11)13-16(4,19-13)14-17(5)15(2,3)10-18-14;2-1(3,4)8(5,6)7/h6-9,13H,10H2,1-5H3;(H,5,6,7)/q+1;/p-1/t13-,16-;/m0./s1.
What are the key properties of trifluoromethanesulfonate;3,4,4-trimethyl-2-[(2S,3S)-2-methyl-3-(4-methylphenyl)oxiran-2-yl]-5H-1,3-oxazol-3-ium?
trifluoromethanesulfonate;3,4,4-trimethyl-2-[(2S,3S)-2-methyl-3-(4-methylphenyl)oxiran-2-yl]-5H-1,3-oxazol-3-ium has a molecular weight of 409.43 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethanesulfonate;3,4,4-trimethyl-2-[(2S,3S)-2-methyl-3-(4-methylphenyl)oxiran-2-yl]-5H-1,3-oxazol-3-ium is sourced from PubChem (CID 134919510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).