ethyl (Z)-2-methyl-3-(4-methylphenyl)sulfonyloxybut-2-enoate

C14H18O5S — CID 134963729

IUPACethyl (Z)-2-methyl-3-(4-methylphenyl)sulfonyloxybut-2-enoate
SMILESCCOC(=O)/C(C)=C(/C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H18O5S/c1-5-18-14(15)11(3)12(4)19-20(16,17)13-8-6-10(2)7-9-13/h6-9H,5H2,1-4H3/b12-11-
InChIKeyRCXCRLBZAPCGRH-QXMHVHEDSA-N
MW298.36 g/mol
LogP2.56
Rot. Bonds5

About ethyl (Z)-2-methyl-3-(4-methylphenyl)sulfonyloxybut-2-enoate

ethyl (Z)-2-methyl-3-(4-methylphenyl)sulfonyloxybut-2-enoate (PubChem CID 134963729) has the molecular formula C14H18O5S and a molecular weight of 298.36 g/mol. Its IUPAC name is ethyl (Z)-2-methyl-3-(4-methylphenyl)sulfonyloxybut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-methyl-3-(4-methylphenyl)sulfonyloxybut-2-enoate
PubChem CID134963729
Molecular FormulaC14H18O5S
Molecular Weight298.36 g/mol
Exact Mass298.09
IUPAC Nameethyl (Z)-2-methyl-3-(4-methylphenyl)sulfonyloxybut-2-enoate
SMILESCCOC(=O)/C(C)=C(/C)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H18O5S/c1-5-18-14(15)11(3)12(4)19-20(16,17)13-8-6-10(2)7-9-13/h6-9H,5H2,1-4H3/b12-11-
InChIKeyRCXCRLBZAPCGRH-QXMHVHEDSA-N
XLogP2.56
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 52.56
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

ethyl (E)-3-amino-2-[(4-methylphenyl)sulfonyloxy-phenyl-λ3-iodanyl]but-2-enoate
CID 134935152
ethyl 2-(4-methylphenyl)sulfonyloxypropanoate
CID 562846
(4-methylphenyl)sulfonyl (2R)-2-aminobutanoate
CID 175192031
ethyl(trimethyl)azanium;(4-methylphenyl)sulfonyl 2-methylprop-2-enoate
CID 88828643
bis-(4-methylphenyl)sulfonyl 2,3-dihydroxybutanedioate
CID 12943950
(4-methylphenyl)sulfonyl 2-hydroxyacetate
CID 154101157
(4-methylphenyl)sulfonyl pentanoate;hydrate
CID 89388838
2-[2-[2-[2-(4-methylphenyl)sulfonyloxyprop-2-enoyloxy]ethoxy]ethoxy]ethyl 2-(4-methylphenyl)sulfonyloxyprop-2-enoate
CID 122677510
methyl (E)-3-methoxy-2-(4-methylphenyl)sulfonyloxyprop-2-enoate
CID 102497085
(4-methylphenyl)sulfonyl 2-bromo-2-methylpropanoate
CID 87356365
(4-methylphenyl)sulfonyl prop-2-enoate
CID 54186865
3-oxobutan-2-yl 4-methylbenzenesulfonate
CID 11139291

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-methyl-3-(4-methylphenyl)sulfonyloxybut-2-enoate?
The IUPAC name of ethyl (Z)-2-methyl-3-(4-methylphenyl)sulfonyloxybut-2-enoate (CID 134963729) is ethyl (Z)-2-methyl-3-(4-methylphenyl)sulfonyloxybut-2-enoate.
What is the SMILES notation for ethyl (Z)-2-methyl-3-(4-methylphenyl)sulfonyloxybut-2-enoate?
The canonical SMILES for ethyl (Z)-2-methyl-3-(4-methylphenyl)sulfonyloxybut-2-enoate is CCOC(=O)/C(C)=C(/C)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (Z)-2-methyl-3-(4-methylphenyl)sulfonyloxybut-2-enoate?
The InChIKey is RCXCRLBZAPCGRH-QXMHVHEDSA-N. The full InChI is InChI=1S/C14H18O5S/c1-5-18-14(15)11(3)12(4)19-20(16,17)13-8-6-10(2)7-9-13/h6-9H,5H2,1-4H3/b12-11-.
What are the key properties of ethyl (Z)-2-methyl-3-(4-methylphenyl)sulfonyloxybut-2-enoate?
ethyl (Z)-2-methyl-3-(4-methylphenyl)sulfonyloxybut-2-enoate has a molecular weight of 298.36 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-methyl-3-(4-methylphenyl)sulfonyloxybut-2-enoate is sourced from PubChem (CID 134963729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).