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

C32H31F3N4O6S — CID 11193116

IUPAC4-methylbenzenesulfonic acid;4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole
SMILESCc1ccc(S(=O)(=O)O)cc1.FC(F)(F)Oc1ccc(/C=C/c2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)cc1
InChIInChI=1S/C25H23F3N4O3.C7H8O3S/c26-25(27,28)35-23-11-6-20(7-12-23)8-13-24-30-21(18-34-24)17-33-22-9-4-19(5-10-22)3-1-2-15-32-16-14-29-31-32;1-6-2-4-7(5-3-6)11(8,9)10/h4-14,16,18H,1-3,15,17H2;2-5H,1H3,(H,8,9,10)/b13-8+;
InChIKeyIXUQGCOHTQJNGM-FNXZNAJJSA-N
MW656.68 g/mol
LogP7.18
Rot. Bonds12

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

4-methylbenzenesulfonic acid;4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole (PubChem CID 11193116) has the molecular formula C32H31F3N4O6S and a molecular weight of 656.68 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole
PubChem CID11193116
Molecular FormulaC32H31F3N4O6S
Molecular Weight656.68 g/mol
Exact Mass656.19
IUPAC Name4-methylbenzenesulfonic acid;4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole
SMILESCc1ccc(S(=O)(=O)O)cc1.FC(F)(F)Oc1ccc(/C=C/c2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)cc1
InChIInChI=1S/C25H23F3N4O3.C7H8O3S/c26-25(27,28)35-23-11-6-20(7-12-23)8-13-24-30-21(18-34-24)17-33-22-9-4-19(5-10-22)3-1-2-15-32-16-14-29-31-32;1-6-2-4-7(5-3-6)11(8,9)10/h4-14,16,18H,1-3,15,17H2;2-5H,1H3,(H,8,9,10)/b13-8+;
InChIKeyIXUQGCOHTQJNGM-FNXZNAJJSA-N
XLogP7.18
TPSA129.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.68
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole?
The IUPAC name of 4-methylbenzenesulfonic acid;4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole (CID 11193116) is 4-methylbenzenesulfonic acid;4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole.
What is the SMILES notation for 4-methylbenzenesulfonic acid;4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole?
The canonical SMILES for 4-methylbenzenesulfonic acid;4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole is Cc1ccc(S(=O)(=O)O)cc1.FC(F)(F)Oc1ccc(/C=C/c2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)cc1.
What is the InChIKey of 4-methylbenzenesulfonic acid;4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole?
The InChIKey is IXUQGCOHTQJNGM-FNXZNAJJSA-N. The full InChI is InChI=1S/C25H23F3N4O3.C7H8O3S/c26-25(27,28)35-23-11-6-20(7-12-23)8-13-24-30-21(18-34-24)17-33-22-9-4-19(5-10-22)3-1-2-15-32-16-14-29-31-32;1-6-2-4-7(5-3-6)11(8,9)10/h4-14,16,18H,1-3,15,17H2;2-5H,1H3,(H,8,9,10)/b13-8+;.
What are the key properties of 4-methylbenzenesulfonic acid;4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole?
4-methylbenzenesulfonic acid;4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole has a molecular weight of 656.68 g/mol, XLogP of 7.18, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-2-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]-1,3-oxazole is sourced from PubChem (CID 11193116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).