ethyl 2-methylprop-2-enoate;4-fluorobenzenesulfonic acid

C12H15FO5S — CID 158963234

IUPACethyl 2-methylprop-2-enoate;4-fluorobenzenesulfonic acid
SMILESC=C(C)C(=O)OCC.O=S(=O)(O)c1ccc(F)cc1
InChIInChI=1S/C6H5FO3S.C6H10O2/c7-5-1-3-6(4-2-5)11(8,9)10;1-4-8-6(7)5(2)3/h1-4H,(H,8,9,10);2,4H2,1,3H3
InChIKeyJMWNQVGKZVJUPG-UHFFFAOYSA-N
MW290.31 g/mol
LogP2.20
Rot. Bonds3

About ethyl 2-methylprop-2-enoate;4-fluorobenzenesulfonic acid

ethyl 2-methylprop-2-enoate;4-fluorobenzenesulfonic acid (PubChem CID 158963234) has the molecular formula C12H15FO5S and a molecular weight of 290.31 g/mol. Its IUPAC name is ethyl 2-methylprop-2-enoate;4-fluorobenzenesulfonic acid.

Molecular Properties

Compound Nameethyl 2-methylprop-2-enoate;4-fluorobenzenesulfonic acid
PubChem CID158963234
Molecular FormulaC12H15FO5S
Molecular Weight290.31 g/mol
Exact Mass290.06
IUPAC Nameethyl 2-methylprop-2-enoate;4-fluorobenzenesulfonic acid
SMILESC=C(C)C(=O)OCC.O=S(=O)(O)c1ccc(F)cc1
InChIInChI=1S/C6H5FO3S.C6H10O2/c7-5-1-3-6(4-2-5)11(8,9)10;1-4-8-6(7)5(2)3/h1-4H,(H,8,9,10);2,4H2,1,3H3
InChIKeyJMWNQVGKZVJUPG-UHFFFAOYSA-N
XLogP2.20
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylprop-2-enoate;4-fluorobenzenesulfonic acid?
The IUPAC name of ethyl 2-methylprop-2-enoate;4-fluorobenzenesulfonic acid (CID 158963234) is ethyl 2-methylprop-2-enoate;4-fluorobenzenesulfonic acid.
What is the SMILES notation for ethyl 2-methylprop-2-enoate;4-fluorobenzenesulfonic acid?
The canonical SMILES for ethyl 2-methylprop-2-enoate;4-fluorobenzenesulfonic acid is C=C(C)C(=O)OCC.O=S(=O)(O)c1ccc(F)cc1.
What is the InChIKey of ethyl 2-methylprop-2-enoate;4-fluorobenzenesulfonic acid?
The InChIKey is JMWNQVGKZVJUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5FO3S.C6H10O2/c7-5-1-3-6(4-2-5)11(8,9)10;1-4-8-6(7)5(2)3/h1-4H,(H,8,9,10);2,4H2,1,3H3.
What are the key properties of ethyl 2-methylprop-2-enoate;4-fluorobenzenesulfonic acid?
ethyl 2-methylprop-2-enoate;4-fluorobenzenesulfonic acid has a molecular weight of 290.31 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylprop-2-enoate;4-fluorobenzenesulfonic acid is sourced from PubChem (CID 158963234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).