[(E)-4-(4-methylphenyl)sulfonyl-4-methylsulfanylbut-3-en-2-yl] acetate

C14H18O4S2 — CID 11034383

IUPAC[(E)-4-(4-methylphenyl)sulfonyl-4-methylsulfanylbut-3-en-2-yl] acetate
SMILESCS/C(=C\C(C)OC(C)=O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H18O4S2/c1-10-5-7-13(8-6-10)20(16,17)14(19-4)9-11(2)18-12(3)15/h5-9,11H,1-4H3/b14-9+
InChIKeyNRIODAJEDHXAKY-NTEUORMPSA-N
MW314.43 g/mol
LogP2.92
Rot. Bonds5

About [(E)-4-(4-methylphenyl)sulfonyl-4-methylsulfanylbut-3-en-2-yl] acetate

[(E)-4-(4-methylphenyl)sulfonyl-4-methylsulfanylbut-3-en-2-yl] acetate (PubChem CID 11034383) has the molecular formula C14H18O4S2 and a molecular weight of 314.43 g/mol. Its IUPAC name is [(E)-4-(4-methylphenyl)sulfonyl-4-methylsulfanylbut-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(E)-4-(4-methylphenyl)sulfonyl-4-methylsulfanylbut-3-en-2-yl] acetate
PubChem CID11034383
Molecular FormulaC14H18O4S2
Molecular Weight314.43 g/mol
Exact Mass314.06
IUPAC Name[(E)-4-(4-methylphenyl)sulfonyl-4-methylsulfanylbut-3-en-2-yl] acetate
SMILESCS/C(=C\C(C)OC(C)=O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H18O4S2/c1-10-5-7-13(8-6-10)20(16,17)14(19-4)9-11(2)18-12(3)15/h5-9,11H,1-4H3/b14-9+
InChIKeyNRIODAJEDHXAKY-NTEUORMPSA-N
XLogP2.92
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl (4-methylbenzene-1-sulfonyl)acetate
CID 39660
Acetic acid, thio-, S,S'-(2-hydroxytrimethylene) ester, p-toluenesulfonate
CID 55328
Methyl 3-[(4-methylphenyl)sulfonyl]acrylate
CID 832397
Propanoic acid, 3-((4-methylphenyl)sulfonyl)-2-oxo-, ethyl ester
CID 3042011
methyl (E)-2-methyl-3-(4-methylphenyl)sulfonylprop-2-enoate
CID 14112892
ethyl (E)-3-(4-tert-butylphenyl)sulfonylprop-2-enoate
CID 57392235
Acetic acid, (p-tolylsulfonyl)-, ethyl ester
CID 76102
Methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 759357
Methyl 2,5-dihydro-4-[[(4-methylphenyl)sulfonyl]oxy]-3-thiophenecarboxylate
CID 2820768
butyl (E)-3-(4-methylphenyl)sulfonylprop-2-enoate
CID 15111999
tert-butyl (E)-3-(4-methylphenyl)sulfonylprop-2-enoate
CID 49843703
1-[(E)-3-ethoxy-1-fluoroprop-1-enyl]sulfonyl-4-methylbenzene
CID 101190137

Frequently Asked Questions

What is the IUPAC name of [(E)-4-(4-methylphenyl)sulfonyl-4-methylsulfanylbut-3-en-2-yl] acetate?
The IUPAC name of [(E)-4-(4-methylphenyl)sulfonyl-4-methylsulfanylbut-3-en-2-yl] acetate (CID 11034383) is [(E)-4-(4-methylphenyl)sulfonyl-4-methylsulfanylbut-3-en-2-yl] acetate.
What is the SMILES notation for [(E)-4-(4-methylphenyl)sulfonyl-4-methylsulfanylbut-3-en-2-yl] acetate?
The canonical SMILES for [(E)-4-(4-methylphenyl)sulfonyl-4-methylsulfanylbut-3-en-2-yl] acetate is CS/C(=C\C(C)OC(C)=O)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(E)-4-(4-methylphenyl)sulfonyl-4-methylsulfanylbut-3-en-2-yl] acetate?
The InChIKey is NRIODAJEDHXAKY-NTEUORMPSA-N. The full InChI is InChI=1S/C14H18O4S2/c1-10-5-7-13(8-6-10)20(16,17)14(19-4)9-11(2)18-12(3)15/h5-9,11H,1-4H3/b14-9+.
What are the key properties of [(E)-4-(4-methylphenyl)sulfonyl-4-methylsulfanylbut-3-en-2-yl] acetate?
[(E)-4-(4-methylphenyl)sulfonyl-4-methylsulfanylbut-3-en-2-yl] acetate has a molecular weight of 314.43 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-(4-methylphenyl)sulfonyl-4-methylsulfanylbut-3-en-2-yl] acetate is sourced from PubChem (CID 11034383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).