ethyl prop-2-enoate;methanesulfonic acid

C6H12O5S — CID 159762482

IUPACethyl prop-2-enoate;methanesulfonic acid
SMILESC=CC(=O)OCC.CS(=O)(=O)O
InChIInChI=1S/C5H8O2.CH4O3S/c1-3-5(6)7-4-2;1-5(2,3)4/h3H,1,4H2,2H3;1H3,(H,2,3,4)
InChIKeyNFBLHTLMYADQCQ-UHFFFAOYSA-N
MW196.22 g/mol
LogP0.24
Rot. Bonds2

About ethyl prop-2-enoate;methanesulfonic acid

ethyl prop-2-enoate;methanesulfonic acid (PubChem CID 159762482) has the molecular formula C6H12O5S and a molecular weight of 196.22 g/mol. Its IUPAC name is ethyl prop-2-enoate;methanesulfonic acid.

Molecular Properties

Compound Nameethyl prop-2-enoate;methanesulfonic acid
PubChem CID159762482
Molecular FormulaC6H12O5S
Molecular Weight196.22 g/mol
Exact Mass196.04
IUPAC Nameethyl prop-2-enoate;methanesulfonic acid
SMILESC=CC(=O)OCC.CS(=O)(=O)O
InChIInChI=1S/C5H8O2.CH4O3S/c1-3-5(6)7-4-2;1-5(2,3)4/h3H,1,4H2,2H3;1H3,(H,2,3,4)
InChIKeyNFBLHTLMYADQCQ-UHFFFAOYSA-N
XLogP0.24
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 50.24
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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Related Compounds

ethenamine;ethyl prop-2-enoate
CID 22022699
ethyl prop-2-enoate;sulfane
CID 157093783
ethyl prop-2-enoate;hydroiodide
CID 159738872
ethyl prop-2-enoate;hydrochloride
CID 87359594
azane;ethyl prop-2-enoate;sulfooxy hydrogen sulfate
CID 174828535
ethene;ethyl prop-2-enoate;urea
CID 22098038
chloroethene;ethene;ethyl prop-2-enoate
CID 86733401
acetic acid;ethyl prop-2-enoate;2-methylprop-1-ene
CID 174936944
ethyl prop-2-enoate;ethyl(trimethyl)azanium
CID 175893941
[ethyl(dimethyl)-λ4-sulfanyl]methyl prop-2-enoate
CID 166843002
ethyl prop-2-enoate;methylimino(oxo)methane
CID 160786021
butyl prop-2-enoate;bis(ethyl prop-2-enoate)
CID 174617066

Frequently Asked Questions

What is the IUPAC name of ethyl prop-2-enoate;methanesulfonic acid?
The IUPAC name of ethyl prop-2-enoate;methanesulfonic acid (CID 159762482) is ethyl prop-2-enoate;methanesulfonic acid.
What is the SMILES notation for ethyl prop-2-enoate;methanesulfonic acid?
The canonical SMILES for ethyl prop-2-enoate;methanesulfonic acid is C=CC(=O)OCC.CS(=O)(=O)O.
What is the InChIKey of ethyl prop-2-enoate;methanesulfonic acid?
The InChIKey is NFBLHTLMYADQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.CH4O3S/c1-3-5(6)7-4-2;1-5(2,3)4/h3H,1,4H2,2H3;1H3,(H,2,3,4).
What are the key properties of ethyl prop-2-enoate;methanesulfonic acid?
ethyl prop-2-enoate;methanesulfonic acid has a molecular weight of 196.22 g/mol, XLogP of 0.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl prop-2-enoate;methanesulfonic acid is sourced from PubChem (CID 159762482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).