ethyl (E)-3-(4-methylphenyl)sulfonyloxybut-2-enoate

C13H16O5S — CID 14548053

IUPACethyl (E)-3-(4-methylphenyl)sulfonyloxybut-2-enoate
SMILESCCOC(=O)/C=C(\C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H16O5S/c1-4-17-13(14)9-11(3)18-19(15,16)12-7-5-10(2)6-8-12/h5-9H,4H2,1-3H3/b11-9+
InChIKeyKFELXEKXHRYNTO-PKNBQFBNSA-N
MW284.33 g/mol
LogP2.17
Rot. Bonds5

About ethyl (E)-3-(4-methylphenyl)sulfonyloxybut-2-enoate

ethyl (E)-3-(4-methylphenyl)sulfonyloxybut-2-enoate (PubChem CID 14548053) has the molecular formula C13H16O5S and a molecular weight of 284.33 g/mol. Its IUPAC name is ethyl (E)-3-(4-methylphenyl)sulfonyloxybut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(4-methylphenyl)sulfonyloxybut-2-enoate
PubChem CID14548053
Molecular FormulaC13H16O5S
Molecular Weight284.33 g/mol
Exact Mass284.07
IUPAC Nameethyl (E)-3-(4-methylphenyl)sulfonyloxybut-2-enoate
SMILESCCOC(=O)/C=C(\C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H16O5S/c1-4-17-13(14)9-11(3)18-19(15,16)12-7-5-10(2)6-8-12/h5-9H,4H2,1-3H3/b11-9+
InChIKeyKFELXEKXHRYNTO-PKNBQFBNSA-N
XLogP2.17
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(E)-(2-oxooxolan-3-ylidene)methyl] 4-methylbenzenesulfonate
CID 5383654
[(E)-3-methylsulfonylprop-2-enyl] (E)-3-phenylprop-2-enoate
CID 5384885
Methyl 2,5-dihydro-4-[[(4-methylphenyl)sulfonyl]oxy]-3-thiophenecarboxylate
CID 2820768
Cinnamic acid, o-sulfamoyl-, propyl ester, (E)-
CID 6433779
Cinnamic acid, o-sulfamoyl-, ethyl ester, (E)-
CID 6433837
Cinnamic acid, o-sulfamoyl-, isopropyl ester, (E)-
CID 6433838
Cinnamic acid, o-sulfamoyl-, butyl ester, (E)-
CID 6433839
Cinnamic acid, o-sulfamoyl-, sec-butyl ester, (E)-
CID 6433840
(E)-Methyl 3-(3-(chlorosulfonyl)phenyl)acrylate
CID 20780479
methyl (2E)-3-[4-(chlorosulfonyl)phenyl]prop-2-enoate
CID 47002168
butyl (E)-3-(4-methylphenyl)sulfonylprop-2-enoate
CID 15111999
tert-butyl (E)-3-(4-methylphenyl)sulfonylprop-2-enoate
CID 49843703

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(4-methylphenyl)sulfonyloxybut-2-enoate?
The IUPAC name of ethyl (E)-3-(4-methylphenyl)sulfonyloxybut-2-enoate (CID 14548053) is ethyl (E)-3-(4-methylphenyl)sulfonyloxybut-2-enoate.
What is the SMILES notation for ethyl (E)-3-(4-methylphenyl)sulfonyloxybut-2-enoate?
The canonical SMILES for ethyl (E)-3-(4-methylphenyl)sulfonyloxybut-2-enoate is CCOC(=O)/C=C(\C)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (E)-3-(4-methylphenyl)sulfonyloxybut-2-enoate?
The InChIKey is KFELXEKXHRYNTO-PKNBQFBNSA-N. The full InChI is InChI=1S/C13H16O5S/c1-4-17-13(14)9-11(3)18-19(15,16)12-7-5-10(2)6-8-12/h5-9H,4H2,1-3H3/b11-9+.
What are the key properties of ethyl (E)-3-(4-methylphenyl)sulfonyloxybut-2-enoate?
ethyl (E)-3-(4-methylphenyl)sulfonyloxybut-2-enoate has a molecular weight of 284.33 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(4-methylphenyl)sulfonyloxybut-2-enoate is sourced from PubChem (CID 14548053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).