4-methylbenzenesulfonate;3-methyl-5-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazol-3-ium

C25H23NO4S — CID 134907946

IUPAC4-methylbenzenesulfonate;3-methyl-5-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazol-3-ium
SMILESC[n+]1cc(-c2ccccc2)oc1/C=C/c1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C18H16NO.C7H8O3S/c1-19-14-17(16-10-6-3-7-11-16)20-18(19)13-12-15-8-4-2-5-9-15;1-6-2-4-7(5-3-6)11(8,9)10/h2-14H,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b13-12+;
InChIKeyIIAOLEUTLNBGNO-UEIGIMKUSA-M
MW433.53 g/mol
LogP4.84
Rot. Bonds4

About 4-methylbenzenesulfonate;3-methyl-5-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazol-3-ium

4-methylbenzenesulfonate;3-methyl-5-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazol-3-ium (PubChem CID 134907946) has the molecular formula C25H23NO4S and a molecular weight of 433.53 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;3-methyl-5-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazol-3-ium.

Molecular Properties

Compound Name4-methylbenzenesulfonate;3-methyl-5-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazol-3-ium
PubChem CID134907946
Molecular FormulaC25H23NO4S
Molecular Weight433.53 g/mol
Exact Mass433.13
IUPAC Name4-methylbenzenesulfonate;3-methyl-5-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazol-3-ium
SMILESC[n+]1cc(-c2ccccc2)oc1/C=C/c1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C18H16NO.C7H8O3S/c1-19-14-17(16-10-6-3-7-11-16)20-18(19)13-12-15-8-4-2-5-9-15;1-6-2-4-7(5-3-6)11(8,9)10/h2-14H,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b13-12+;
InChIKeyIIAOLEUTLNBGNO-UEIGIMKUSA-M
XLogP4.84
TPSA74.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

bis(4-methylbenzenesulfonate);1-[4-[(E)-2-[4-[(E)-2-(4-pyridin-1-ium-1-ylphenyl)ethenyl]phenyl]ethenyl]phenyl]pyridin-1-ium
CID 6505042
4-methylbenzenesulfonate;[(E)-3-phenylprop-2-enyl]azanium
CID 10542631
4-methylbenzenesulfonate;tetraphenylazanium
CID 18691656
4-chlorobenzenesulfonate;bis(1-methyl-4-[(E)-2-phenylethenyl]pyridin-1-ium);iodide
CID 139077545
benzenesulfonate;1,4-dimethylpyridin-1-ium
CID 134158648
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
4-methylbenzenesulfonate;1-methyl-2-methylsulfanylpyridin-1-ium
CID 43833965
benzenesulfonate;triphenylsulfanium;1,4-xylene
CID 87522525
2-(1-ethylpyridin-1-ium-4-yl)-5-phenyl-1,3-oxazole;4-methylbenzenesulfonate
CID 17389446
N,N-dimethyl-4-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline;4-methylbenzenesulfonate
CID 160642106

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonate;3-methyl-5-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazol-3-ium?
The IUPAC name of 4-methylbenzenesulfonate;3-methyl-5-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazol-3-ium (CID 134907946) is 4-methylbenzenesulfonate;3-methyl-5-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazol-3-ium.
What is the SMILES notation for 4-methylbenzenesulfonate;3-methyl-5-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazol-3-ium?
The canonical SMILES for 4-methylbenzenesulfonate;3-methyl-5-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazol-3-ium is C[n+]1cc(-c2ccccc2)oc1/C=C/c1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-methylbenzenesulfonate;3-methyl-5-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazol-3-ium?
The InChIKey is IIAOLEUTLNBGNO-UEIGIMKUSA-M. The full InChI is InChI=1S/C18H16NO.C7H8O3S/c1-19-14-17(16-10-6-3-7-11-16)20-18(19)13-12-15-8-4-2-5-9-15;1-6-2-4-7(5-3-6)11(8,9)10/h2-14H,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b13-12+;.
What are the key properties of 4-methylbenzenesulfonate;3-methyl-5-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazol-3-ium?
4-methylbenzenesulfonate;3-methyl-5-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazol-3-ium has a molecular weight of 433.53 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;3-methyl-5-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazol-3-ium is sourced from PubChem (CID 134907946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).