2-methoxyprop-2-enoic acid;4-methylbenzenesulfonic acid

C11H14O6S — CID 174843516

IUPAC2-methoxyprop-2-enoic acid;4-methylbenzenesulfonic acid
SMILESC=C(OC)C(=O)O.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H8O3S.C4H6O3/c1-6-2-4-7(5-3-6)11(8,9)10;1-3(7-2)4(5)6/h2-5H,1H3,(H,8,9,10);1H2,2H3,(H,5,6)
InChIKeyUKQMWAJXQLUKTD-UHFFFAOYSA-N
MW274.29 g/mol
LogP1.47
Rot. Bonds3

About 2-methoxyprop-2-enoic acid;4-methylbenzenesulfonic acid

2-methoxyprop-2-enoic acid;4-methylbenzenesulfonic acid (PubChem CID 174843516) has the molecular formula C11H14O6S and a molecular weight of 274.29 g/mol. Its IUPAC name is 2-methoxyprop-2-enoic acid;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-methoxyprop-2-enoic acid;4-methylbenzenesulfonic acid
PubChem CID174843516
Molecular FormulaC11H14O6S
Molecular Weight274.29 g/mol
Exact Mass274.05
IUPAC Name2-methoxyprop-2-enoic acid;4-methylbenzenesulfonic acid
SMILESC=C(OC)C(=O)O.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H8O3S.C4H6O3/c1-6-2-4-7(5-3-6)11(8,9)10;1-3(7-2)4(5)6/h2-5H,1H3,(H,8,9,10);1H2,2H3,(H,5,6)
InChIKeyUKQMWAJXQLUKTD-UHFFFAOYSA-N
XLogP1.47
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.29
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyprop-2-enoic acid;4-methylbenzenesulfonic acid?
The IUPAC name of 2-methoxyprop-2-enoic acid;4-methylbenzenesulfonic acid (CID 174843516) is 2-methoxyprop-2-enoic acid;4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-methoxyprop-2-enoic acid;4-methylbenzenesulfonic acid?
The canonical SMILES for 2-methoxyprop-2-enoic acid;4-methylbenzenesulfonic acid is C=C(OC)C(=O)O.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 2-methoxyprop-2-enoic acid;4-methylbenzenesulfonic acid?
The InChIKey is UKQMWAJXQLUKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C4H6O3/c1-6-2-4-7(5-3-6)11(8,9)10;1-3(7-2)4(5)6/h2-5H,1H3,(H,8,9,10);1H2,2H3,(H,5,6).
What are the key properties of 2-methoxyprop-2-enoic acid;4-methylbenzenesulfonic acid?
2-methoxyprop-2-enoic acid;4-methylbenzenesulfonic acid has a molecular weight of 274.29 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyprop-2-enoic acid;4-methylbenzenesulfonic acid is sourced from PubChem (CID 174843516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).