methanesulfonic acid;4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole

C25H25F3N4O7S — CID 11215375

IUPACmethanesulfonic acid;4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole
SMILESCS(=O)(=O)O.FC(F)(F)Oc1ccc(/C=C/c2nc(COc3ccc(COCCn4ccnn4)cc3)co2)cc1
InChIInChI=1S/C24H21F3N4O4.CH4O3S/c25-24(26,27)35-22-8-1-18(2-9-22)5-10-23-29-20(17-34-23)16-33-21-6-3-19(4-7-21)15-32-14-13-31-12-11-28-30-31;1-5(2,3)4/h1-12,17H,13-16H2;1H3,(H,2,3,4)/b10-5+;
InChIKeyXIDMYBIZUKTUHB-OAZHBLANSA-N
MW582.56 g/mol
LogP4.63
Rot. Bonds11

About methanesulfonic acid;4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole

methanesulfonic acid;4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole (PubChem CID 11215375) has the molecular formula C25H25F3N4O7S and a molecular weight of 582.56 g/mol. Its IUPAC name is methanesulfonic acid;4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole.

Molecular Properties

Compound Namemethanesulfonic acid;4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole
PubChem CID11215375
Molecular FormulaC25H25F3N4O7S
Molecular Weight582.56 g/mol
Exact Mass582.14
IUPAC Namemethanesulfonic acid;4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole
SMILESCS(=O)(=O)O.FC(F)(F)Oc1ccc(/C=C/c2nc(COc3ccc(COCCn4ccnn4)cc3)co2)cc1
InChIInChI=1S/C24H21F3N4O4.CH4O3S/c25-24(26,27)35-22-8-1-18(2-9-22)5-10-23-29-20(17-34-23)16-33-21-6-3-19(4-7-21)15-32-14-13-31-12-11-28-30-31;1-5(2,3)4/h1-12,17H,13-16H2;1H3,(H,2,3,4)/b10-5+;
InChIKeyXIDMYBIZUKTUHB-OAZHBLANSA-N
XLogP4.63
TPSA138.80 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.56
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazole
CID 69291809
pentafluoro-[4-[2-[4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-λ6-sulfane
CID 173179824
4-[[4-[2-(triazol-1-yl)ethylsulfinylmethyl]phenoxy]methyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole
CID 69112073
2-methylbenzenesulfonic acid;4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-thiazole
CID 173196081
4-[[4-[3-(triazol-1-yl)propylsulfonyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazole
CID 10174661
N-[2-(triazol-1-yl)ethyl]-4-[[2-[2-[4-(trifluoromethylsulfinyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]benzenesulfonamide
CID 69292205
pentafluoro-[4-[(E)-2-[4-[[4-[2-(triazol-1-yl)ethylsulfonylmethyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]phenyl]-lambda6-sulfane
CID 11215313
4-[[3-fluoro-4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[2-[4-(trifluoromethylsulfanyl)phenyl]ethenyl]-1,3-oxazole
CID 69292874
4-(triazol-1-yl)-1-[4-[[2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1,3-oxazol-4-yl]methoxy]phenyl]butan-1-one
CID 69346364
4-[[4-[4-(1-methyltriazol-4-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole
CID 11670521
[2-[2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazol-4-yl] N-[4-[3-(triazol-1-yl)propoxy]phenyl]carbamate
CID 69488087
N-prop-2-ynyl-4-[2-[4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazol-2-yl]ethenyl]benzamide
CID 175063422

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole?
The IUPAC name of methanesulfonic acid;4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole (CID 11215375) is methanesulfonic acid;4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole.
What is the SMILES notation for methanesulfonic acid;4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole?
The canonical SMILES for methanesulfonic acid;4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole is CS(=O)(=O)O.FC(F)(F)Oc1ccc(/C=C/c2nc(COc3ccc(COCCn4ccnn4)cc3)co2)cc1.
What is the InChIKey of methanesulfonic acid;4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole?
The InChIKey is XIDMYBIZUKTUHB-OAZHBLANSA-N. The full InChI is InChI=1S/C24H21F3N4O4.CH4O3S/c25-24(26,27)35-22-8-1-18(2-9-22)5-10-23-29-20(17-34-23)16-33-21-6-3-19(4-7-21)15-32-14-13-31-12-11-28-30-31;1-5(2,3)4/h1-12,17H,13-16H2;1H3,(H,2,3,4)/b10-5+;.
What are the key properties of methanesulfonic acid;4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole?
methanesulfonic acid;4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole has a molecular weight of 582.56 g/mol, XLogP of 4.63, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;4-[[4-[2-(triazol-1-yl)ethoxymethyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole is sourced from PubChem (CID 11215375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).