2-hydroxyethyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-(4-methylphenyl)sulfonylethyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate

C29H40O12S — CID 86590142

IUPAC2-hydroxyethyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-(4-methylphenyl)sulfonylethyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=C(C)C(=O)OCC1CO1.C=CC(=O)OCCO.C=CC(=O)OCCS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H14O4S.C7H10O3.C5H8O3.C5H8O2/c1-3-12(13)16-8-9-17(14,15)11-6-4-10(2)5-7-11;1-5(2)7(8)10-4-6-3-9-6;1-2-5(7)8-4-3-6;1-4(2)5(6)7-3/h3-7H,1,8-9H2,2H3;6H,1,3-4H2,2H3;2,6H,1,3-4H2;1H2,2-3H3
InChIKeyWRYANRPREWZKJJ-UHFFFAOYSA-N
MW612.69 g/mol
LogP2.45
Rot. Bonds12

About 2-hydroxyethyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-(4-methylphenyl)sulfonylethyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate

2-hydroxyethyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-(4-methylphenyl)sulfonylethyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate (PubChem CID 86590142) has the molecular formula C29H40O12S and a molecular weight of 612.69 g/mol. Its IUPAC name is 2-hydroxyethyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-(4-methylphenyl)sulfonylethyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-hydroxyethyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-(4-methylphenyl)sulfonylethyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
PubChem CID86590142
Molecular FormulaC29H40O12S
Molecular Weight612.69 g/mol
Exact Mass612.22
IUPAC Name2-hydroxyethyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-(4-methylphenyl)sulfonylethyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=C(C)C(=O)OCC1CO1.C=CC(=O)OCCO.C=CC(=O)OCCS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C12H14O4S.C7H10O3.C5H8O3.C5H8O2/c1-3-12(13)16-8-9-17(14,15)11-6-4-10(2)5-7-11;1-5(2)7(8)10-4-6-3-9-6;1-2-5(7)8-4-3-6;1-4(2)5(6)7-3/h3-7H,1,8-9H2,2H3;6H,1,3-4H2,2H3;2,6H,1,3-4H2;1H2,2-3H3
InChIKeyWRYANRPREWZKJJ-UHFFFAOYSA-N
XLogP2.45
TPSA172.10 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.69
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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[(2E,6E,10E)-3,7,11,15-tetramethyl-9-(4-methylphenyl)sulfonylhexadeca-2,6,10,14-tetraenyl] acetate
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ethyl (2E,6E,10E)-3,7,11,15-tetramethyl-5-(4-methylphenyl)sulfonylhexadeca-2,6,10,14-tetraenoate
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CID 20474069
Tert-butyl 2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoate
CID 21645983

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-(4-methylphenyl)sulfonylethyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The IUPAC name of 2-hydroxyethyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-(4-methylphenyl)sulfonylethyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate (CID 86590142) is 2-hydroxyethyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-(4-methylphenyl)sulfonylethyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-hydroxyethyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-(4-methylphenyl)sulfonylethyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-hydroxyethyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-(4-methylphenyl)sulfonylethyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate is C=C(C)C(=O)OC.C=C(C)C(=O)OCC1CO1.C=CC(=O)OCCO.C=CC(=O)OCCS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-hydroxyethyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-(4-methylphenyl)sulfonylethyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The InChIKey is WRYANRPREWZKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4S.C7H10O3.C5H8O3.C5H8O2/c1-3-12(13)16-8-9-17(14,15)11-6-4-10(2)5-7-11;1-5(2)7(8)10-4-6-3-9-6;1-2-5(7)8-4-3-6;1-4(2)5(6)7-3/h3-7H,1,8-9H2,2H3;6H,1,3-4H2,2H3;2,6H,1,3-4H2;1H2,2-3H3.
What are the key properties of 2-hydroxyethyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-(4-methylphenyl)sulfonylethyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate?
2-hydroxyethyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-(4-methylphenyl)sulfonylethyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate has a molecular weight of 612.69 g/mol, XLogP of 2.45, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-(4-methylphenyl)sulfonylethyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate is sourced from PubChem (CID 86590142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).