methyl prop-2-enoate;2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;prop-2-enoic acid

C13H20O9S — CID 163742520

IUPACmethyl prop-2-enoate;2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;prop-2-enoic acid
SMILESC=C(C)C(=O)OCCS(=O)(=O)O.C=CC(=O)O.C=CC(=O)OC
InChIInChI=1S/C6H10O5S.C4H6O2.C3H4O2/c1-5(2)6(7)11-3-4-12(8,9)10;1-3-4(5)6-2;1-2-3(4)5/h1,3-4H2,2H3,(H,8,9,10);3H,1H2,2H3;2H,1H2,(H,4,5)
InChIKeyLJADMMBABDOBRB-UHFFFAOYSA-N
MW352.36 g/mol
LogP0.60
Rot. Bonds6

About methyl prop-2-enoate;2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;prop-2-enoic acid

methyl prop-2-enoate;2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;prop-2-enoic acid (PubChem CID 163742520) has the molecular formula C13H20O9S and a molecular weight of 352.36 g/mol. Its IUPAC name is methyl prop-2-enoate;2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;prop-2-enoic acid.

Molecular Properties

Compound Namemethyl prop-2-enoate;2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;prop-2-enoic acid
PubChem CID163742520
Molecular FormulaC13H20O9S
Molecular Weight352.36 g/mol
Exact Mass352.08
IUPAC Namemethyl prop-2-enoate;2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;prop-2-enoic acid
SMILESC=C(C)C(=O)OCCS(=O)(=O)O.C=CC(=O)O.C=CC(=O)OC
InChIInChI=1S/C6H10O5S.C4H6O2.C3H4O2/c1-5(2)6(7)11-3-4-12(8,9)10;1-3-4(5)6-2;1-2-3(4)5/h1,3-4H2,2H3,(H,8,9,10);3H,1H2,2H3;2H,1H2,(H,4,5)
InChIKeyLJADMMBABDOBRB-UHFFFAOYSA-N
XLogP0.60
TPSA144.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;hydrate
CID 139744922
potassium;hydride;2-(2-methylprop-2-enoyloxy)ethanesulfonic acid
CID 173327634
lithium;hydride;2-prop-2-enoyloxyethanesulfonic acid
CID 173036299
magnesium;hydride;2-prop-2-enoyloxyethanesulfonic acid
CID 173327637
2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethanesulfonic acid
CID 122611081
2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;1-(prop-2-enoylamino)butane-1-sulfonic acid
CID 87135022
2-aminoethyl 2-methylprop-2-enoate;prop-2-enoic acid
CID 155355138
3-hydroxypropyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;prop-2-enoic acid
CID 161474315
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethyl prop-2-enoate
CID 160886159
bis(2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 2-methylprop-2-enoate);bis(2-(2-prop-2-enoyloxyethoxy)ethyl prop-2-enoate)
CID 160660181
4-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1-O-(2-prop-2-enoyloxyethyl) (E)-but-2-enedioate
CID 178063715
2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate
CID 159354100

Frequently Asked Questions

What is the IUPAC name of methyl prop-2-enoate;2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;prop-2-enoic acid?
The IUPAC name of methyl prop-2-enoate;2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;prop-2-enoic acid (CID 163742520) is methyl prop-2-enoate;2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;prop-2-enoic acid.
What is the SMILES notation for methyl prop-2-enoate;2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;prop-2-enoic acid?
The canonical SMILES for methyl prop-2-enoate;2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;prop-2-enoic acid is C=C(C)C(=O)OCCS(=O)(=O)O.C=CC(=O)O.C=CC(=O)OC.
What is the InChIKey of methyl prop-2-enoate;2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;prop-2-enoic acid?
The InChIKey is LJADMMBABDOBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O5S.C4H6O2.C3H4O2/c1-5(2)6(7)11-3-4-12(8,9)10;1-3-4(5)6-2;1-2-3(4)5/h1,3-4H2,2H3,(H,8,9,10);3H,1H2,2H3;2H,1H2,(H,4,5).
What are the key properties of methyl prop-2-enoate;2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;prop-2-enoic acid?
methyl prop-2-enoate;2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;prop-2-enoic acid has a molecular weight of 352.36 g/mol, XLogP of 0.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl prop-2-enoate;2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;prop-2-enoic acid is sourced from PubChem (CID 163742520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).