propyl 2-methyl-3-sulfonylprop-2-enoate

C7H10O4S — CID 54518519

IUPACpropyl 2-methyl-3-sulfonylprop-2-enoate
SMILESCCCOC(=O)C(C)=C=S(=O)=O
InChIInChI=1S/C7H10O4S/c1-3-4-11-7(8)6(2)5-12(9)10/h3-4H2,1-2H3
InChIKeyYOCHDUXWFRXIFK-UHFFFAOYSA-N
MW190.22 g/mol
LogP0.17
Rot. Bonds3

About propyl 2-methyl-3-sulfonylprop-2-enoate

propyl 2-methyl-3-sulfonylprop-2-enoate (PubChem CID 54518519) has the molecular formula C7H10O4S and a molecular weight of 190.22 g/mol. Its IUPAC name is propyl 2-methyl-3-sulfonylprop-2-enoate.

Molecular Properties

Compound Namepropyl 2-methyl-3-sulfonylprop-2-enoate
PubChem CID54518519
Molecular FormulaC7H10O4S
Molecular Weight190.22 g/mol
Exact Mass190.03
IUPAC Namepropyl 2-methyl-3-sulfonylprop-2-enoate
SMILESCCCOC(=O)C(C)=C=S(=O)=O
InChIInChI=1S/C7H10O4S/c1-3-4-11-7(8)6(2)5-12(9)10/h3-4H2,1-2H3
InChIKeyYOCHDUXWFRXIFK-UHFFFAOYSA-N
XLogP0.17
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.22
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-O-ethyl 2-O-propyl oxalate
CID 6420312
azane;propyl 2-methylprop-2-enoate
CID 172812841
propyl 4-bromo-2-methylbut-2-enoate
CID 173164924
2-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1-O-propyl oxalate
CID 153485149
propyl 2-hydroxyiminopropanoate
CID 139796274
propyl acetate;hydrate
CID 122690555
propyl (E)-2-methylhept-2-enoate
CID 13122849
hydrazine;2-oxo-2-propoxyacetate
CID 22449370
propane;propyl 2-methylprop-2-enoate;yttrium
CID 158346337
sodium propyl 2,4-dioxopentanoate
CID 91996636
propyl (E)-3-ethoxy-2-methylprop-2-enoate
CID 88810340
propyl 2-bromoprop-2-enoate
CID 71576373

Frequently Asked Questions

What is the IUPAC name of propyl 2-methyl-3-sulfonylprop-2-enoate?
The IUPAC name of propyl 2-methyl-3-sulfonylprop-2-enoate (CID 54518519) is propyl 2-methyl-3-sulfonylprop-2-enoate.
What is the SMILES notation for propyl 2-methyl-3-sulfonylprop-2-enoate?
The canonical SMILES for propyl 2-methyl-3-sulfonylprop-2-enoate is CCCOC(=O)C(C)=C=S(=O)=O.
What is the InChIKey of propyl 2-methyl-3-sulfonylprop-2-enoate?
The InChIKey is YOCHDUXWFRXIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4S/c1-3-4-11-7(8)6(2)5-12(9)10/h3-4H2,1-2H3.
What are the key properties of propyl 2-methyl-3-sulfonylprop-2-enoate?
propyl 2-methyl-3-sulfonylprop-2-enoate has a molecular weight of 190.22 g/mol, XLogP of 0.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-methyl-3-sulfonylprop-2-enoate is sourced from PubChem (CID 54518519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).