2-hydroxyethyl prop-2-enoate;2-methyl-N-(2-methylphenyl)sulfonylprop-2-enamide;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate

C28H39NO11S — CID 158724809

IUPAC2-hydroxyethyl prop-2-enoate;2-methyl-N-(2-methylphenyl)sulfonylprop-2-enamide;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)NS(=O)(=O)c1ccccc1C.C=C(C)C(=O)OC.C=C(C)C(=O)OCC1CO1.C=CC(=O)OCCO
InChIInChI=1S/C11H13NO3S.C7H10O3.C5H8O3.C5H8O2/c1-8(2)11(13)12-16(14,15)10-7-5-4-6-9(10)3;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/h4-7H,1H2,2-3H3,(H,12,13);6H,1,3-4H2,2H3;2,6H,1,3-4H2;1H2,2-3H3
InChIKeyIKJDGDIFLJPLDN-UHFFFAOYSA-N
MW597.68 g/mol
LogP2.32
Rot. Bonds10

About 2-hydroxyethyl prop-2-enoate;2-methyl-N-(2-methylphenyl)sulfonylprop-2-enamide;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate

2-hydroxyethyl prop-2-enoate;2-methyl-N-(2-methylphenyl)sulfonylprop-2-enamide;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate (PubChem CID 158724809) has the molecular formula C28H39NO11S and a molecular weight of 597.68 g/mol. Its IUPAC name is 2-hydroxyethyl prop-2-enoate;2-methyl-N-(2-methylphenyl)sulfonylprop-2-enamide;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-hydroxyethyl prop-2-enoate;2-methyl-N-(2-methylphenyl)sulfonylprop-2-enamide;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
PubChem CID158724809
Molecular FormulaC28H39NO11S
Molecular Weight597.68 g/mol
Exact Mass597.22
IUPAC Name2-hydroxyethyl prop-2-enoate;2-methyl-N-(2-methylphenyl)sulfonylprop-2-enamide;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)NS(=O)(=O)c1ccccc1C.C=C(C)C(=O)OC.C=C(C)C(=O)OCC1CO1.C=CC(=O)OCCO
InChIInChI=1S/C11H13NO3S.C7H10O3.C5H8O3.C5H8O2/c1-8(2)11(13)12-16(14,15)10-7-5-4-6-9(10)3;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/h4-7H,1H2,2-3H3,(H,12,13);6H,1,3-4H2,2H3;2,6H,1,3-4H2;1H2,2-3H3
InChIKeyIKJDGDIFLJPLDN-UHFFFAOYSA-N
XLogP2.32
TPSA174.90 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.68
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

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
2-hydroxyethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 86750009
ethyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;prop-2-enoic acid;styrene
CID 6452558
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;ethyl 2-hydroxyprop-2-enoate;methyl 2-methylidene-5-phenylpent-4-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 173343443
methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;oxolan-2-ylmethyl prop-2-enoate
CID 87428070
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 6454134
1,1-dichloroethene;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl prop-2-enoate
CID 157375556
methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;5-phenylpenta-2,4-dienenitrile
CID 175243569
2-hydroxyethyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;prop-2-enenitrile
CID 159846349
butyl prop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87732224
buta-1,3-dienylbenzene;oxiran-2-ylmethyl 2-methylprop-2-enoate;styrene
CID 174763598
2-hydroxyethyl 2-methylprop-2-enoate;2-(4-methylphenyl)sulfonyloxyethyl prop-2-enoate
CID 86759870

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl prop-2-enoate;2-methyl-N-(2-methylphenyl)sulfonylprop-2-enamide;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The IUPAC name of 2-hydroxyethyl prop-2-enoate;2-methyl-N-(2-methylphenyl)sulfonylprop-2-enamide;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate (CID 158724809) is 2-hydroxyethyl prop-2-enoate;2-methyl-N-(2-methylphenyl)sulfonylprop-2-enamide;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-hydroxyethyl prop-2-enoate;2-methyl-N-(2-methylphenyl)sulfonylprop-2-enamide;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-hydroxyethyl prop-2-enoate;2-methyl-N-(2-methylphenyl)sulfonylprop-2-enamide;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate is C=C(C)C(=O)NS(=O)(=O)c1ccccc1C.C=C(C)C(=O)OC.C=C(C)C(=O)OCC1CO1.C=CC(=O)OCCO.
What is the InChIKey of 2-hydroxyethyl prop-2-enoate;2-methyl-N-(2-methylphenyl)sulfonylprop-2-enamide;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The InChIKey is IKJDGDIFLJPLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S.C7H10O3.C5H8O3.C5H8O2/c1-8(2)11(13)12-16(14,15)10-7-5-4-6-9(10)3;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/h4-7H,1H2,2-3H3,(H,12,13);6H,1,3-4H2,2H3;2,6H,1,3-4H2;1H2,2-3H3.
What are the key properties of 2-hydroxyethyl prop-2-enoate;2-methyl-N-(2-methylphenyl)sulfonylprop-2-enamide;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate?
2-hydroxyethyl prop-2-enoate;2-methyl-N-(2-methylphenyl)sulfonylprop-2-enamide;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate has a molecular weight of 597.68 g/mol, XLogP of 2.32, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl prop-2-enoate;2-methyl-N-(2-methylphenyl)sulfonylprop-2-enamide;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate is sourced from PubChem (CID 158724809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).