1-(2-methylprop-2-enoyloxy)prop-2-ene-1-sulfonic acid

C7H10O5S — CID 87647233

IUPAC1-(2-methylprop-2-enoyloxy)prop-2-ene-1-sulfonic acid
SMILESC=CC(OC(=O)C(=C)C)S(=O)(=O)O
InChIInChI=1S/C7H10O5S/c1-4-6(13(9,10)11)12-7(8)5(2)3/h4,6H,1-2H2,3H3,(H,9,10,11)
InChIKeyZEHKWCUQJVADJF-UHFFFAOYSA-N
MW206.22 g/mol
LogP0.51
Rot. Bonds4

About 1-(2-methylprop-2-enoyloxy)prop-2-ene-1-sulfonic acid

1-(2-methylprop-2-enoyloxy)prop-2-ene-1-sulfonic acid (PubChem CID 87647233) has the molecular formula C7H10O5S and a molecular weight of 206.22 g/mol. Its IUPAC name is 1-(2-methylprop-2-enoyloxy)prop-2-ene-1-sulfonic acid.

Molecular Properties

Compound Name1-(2-methylprop-2-enoyloxy)prop-2-ene-1-sulfonic acid
PubChem CID87647233
Molecular FormulaC7H10O5S
Molecular Weight206.22 g/mol
Exact Mass206.02
IUPAC Name1-(2-methylprop-2-enoyloxy)prop-2-ene-1-sulfonic acid
SMILESC=CC(OC(=O)C(=C)C)S(=O)(=O)O
InChIInChI=1S/C7H10O5S/c1-4-6(13(9,10)11)12-7(8)5(2)3/h4,6H,1-2H2,3H3,(H,9,10,11)
InChIKeyZEHKWCUQJVADJF-UHFFFAOYSA-N
XLogP0.51
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.22
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

ethenesulfonic acid;1-(2-methylprop-2-enoyloxy)ethanesulfonic acid
CID 19833290
calcium 1-(2-methylprop-2-enoyloxy)ethanesulfonic acid
CID 19966600
1-[1-(2-methylprop-2-enoyloxy)prop-2-enoxy]prop-2-enyl 2-methylprop-2-enoate
CID 87514623
trimethyl-[1-(2-methylprop-2-enoyloxy)prop-2-enyl]azanium
CID 87588648
but-3-en-2-yl 2-methylprop-2-enoate;carbonic acid
CID 175587057
1-aminoprop-2-enyl 2-methylprop-2-enoate;hydrochloride
CID 87215284
1-fluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid
CID 150023778
propan-2-yl 2-methylprop-2-enoate
CID 146421311
cyanato(2-methylprop-2-enoyloxy)methanesulfonic acid
CID 172776703
[(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate
CID 91001649
methanesulfonic acid;trimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 174446040
1-(prop-2-enylamino)prop-2-enyl 2-methylprop-2-enoate
CID 87097761

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylprop-2-enoyloxy)prop-2-ene-1-sulfonic acid?
The IUPAC name of 1-(2-methylprop-2-enoyloxy)prop-2-ene-1-sulfonic acid (CID 87647233) is 1-(2-methylprop-2-enoyloxy)prop-2-ene-1-sulfonic acid.
What is the SMILES notation for 1-(2-methylprop-2-enoyloxy)prop-2-ene-1-sulfonic acid?
The canonical SMILES for 1-(2-methylprop-2-enoyloxy)prop-2-ene-1-sulfonic acid is C=CC(OC(=O)C(=C)C)S(=O)(=O)O.
What is the InChIKey of 1-(2-methylprop-2-enoyloxy)prop-2-ene-1-sulfonic acid?
The InChIKey is ZEHKWCUQJVADJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O5S/c1-4-6(13(9,10)11)12-7(8)5(2)3/h4,6H,1-2H2,3H3,(H,9,10,11).
What are the key properties of 1-(2-methylprop-2-enoyloxy)prop-2-ene-1-sulfonic acid?
1-(2-methylprop-2-enoyloxy)prop-2-ene-1-sulfonic acid has a molecular weight of 206.22 g/mol, XLogP of 0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylprop-2-enoyloxy)prop-2-ene-1-sulfonic acid is sourced from PubChem (CID 87647233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).