methyl (E)-3-methoxy-2-(4-methylphenyl)sulfonyloxyprop-2-enoate

C12H14O6S — CID 102497085

IUPACmethyl (E)-3-methoxy-2-(4-methylphenyl)sulfonyloxyprop-2-enoate
SMILESCO/C=C(/OS(=O)(=O)c1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C12H14O6S/c1-9-4-6-10(7-5-9)19(14,15)18-11(8-16-2)12(13)17-3/h4-8H,1-3H3/b11-8+
InChIKeyHKFYYMJFUBLIMV-DHZHZOJOSA-N
MW286.31 g/mol
LogP1.36
Rot. Bonds5

About methyl (E)-3-methoxy-2-(4-methylphenyl)sulfonyloxyprop-2-enoate

methyl (E)-3-methoxy-2-(4-methylphenyl)sulfonyloxyprop-2-enoate (PubChem CID 102497085) has the molecular formula C12H14O6S and a molecular weight of 286.31 g/mol. Its IUPAC name is methyl (E)-3-methoxy-2-(4-methylphenyl)sulfonyloxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-methoxy-2-(4-methylphenyl)sulfonyloxyprop-2-enoate
PubChem CID102497085
Molecular FormulaC12H14O6S
Molecular Weight286.31 g/mol
Exact Mass286.05
IUPAC Namemethyl (E)-3-methoxy-2-(4-methylphenyl)sulfonyloxyprop-2-enoate
SMILESCO/C=C(/OS(=O)(=O)c1ccc(C)cc1)C(=O)OC
InChIInChI=1S/C12H14O6S/c1-9-4-6-10(7-5-9)19(14,15)18-11(8-16-2)12(13)17-3/h4-8H,1-3H3/b11-8+
InChIKeyHKFYYMJFUBLIMV-DHZHZOJOSA-N
XLogP1.36
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(4-methylphenyl)sulfonyl prop-2-enoate
CID 54186865
methyl (Z)-3-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 101036897
methyl (2Z)-2-[(4-methylphenyl)sulfonyloxymethylidene]hexanoate
CID 173087347
methyl (E)-3-methoxy-2-(4-methylphenyl)prop-2-enoate
CID 11074540
bis-(4-methylphenyl)sulfonyl 2,3-dihydroxybutanedioate
CID 12943950
(4-methylphenyl)sulfonyl 2-hydroxyacetate
CID 154101157
methyl 4-methylbenzenesulfonate;N-(4-methylphenyl)acetamide
CID 158325152
ethyl (Z)-2-methyl-3-(4-methylphenyl)sulfonyloxybut-2-enoate
CID 134963729
dimethyl 2-[[methyl-(4-methylphenyl)sulfonylamino]methylidene]propanedioate
CID 102219387
(4-methylphenyl)sulfonyl 2-bromo-2-methylpropanoate
CID 87356365
methyl (Z)-3-(4-methylanilino)-2-(4-methylphenyl)sulfonylprop-2-enoate
CID 75527612
methyl 4-methylbenzenesulfonate;zinc
CID 174756808

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-methoxy-2-(4-methylphenyl)sulfonyloxyprop-2-enoate?
The IUPAC name of methyl (E)-3-methoxy-2-(4-methylphenyl)sulfonyloxyprop-2-enoate (CID 102497085) is methyl (E)-3-methoxy-2-(4-methylphenyl)sulfonyloxyprop-2-enoate.
What is the SMILES notation for methyl (E)-3-methoxy-2-(4-methylphenyl)sulfonyloxyprop-2-enoate?
The canonical SMILES for methyl (E)-3-methoxy-2-(4-methylphenyl)sulfonyloxyprop-2-enoate is CO/C=C(/OS(=O)(=O)c1ccc(C)cc1)C(=O)OC.
What is the InChIKey of methyl (E)-3-methoxy-2-(4-methylphenyl)sulfonyloxyprop-2-enoate?
The InChIKey is HKFYYMJFUBLIMV-DHZHZOJOSA-N. The full InChI is InChI=1S/C12H14O6S/c1-9-4-6-10(7-5-9)19(14,15)18-11(8-16-2)12(13)17-3/h4-8H,1-3H3/b11-8+.
What are the key properties of methyl (E)-3-methoxy-2-(4-methylphenyl)sulfonyloxyprop-2-enoate?
methyl (E)-3-methoxy-2-(4-methylphenyl)sulfonyloxyprop-2-enoate has a molecular weight of 286.31 g/mol, XLogP of 1.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-methoxy-2-(4-methylphenyl)sulfonyloxyprop-2-enoate is sourced from PubChem (CID 102497085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).