4-ethenylbenzenesulfonic acid;ethyl prop-2-enoate;2-methylidenebutanedioic acid;methyl 2-methylprop-2-enoate

C23H30O11S — CID 173026188

IUPAC4-ethenylbenzenesulfonic acid;ethyl prop-2-enoate;2-methylidenebutanedioic acid;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=C(CC(=O)O)C(=O)O.C=CC(=O)OCC.C=Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C8H8O3S.C5H6O4.2C5H8O2/c1-2-7-3-5-8(6-4-7)12(9,10)11;1-3(5(8)9)2-4(6)7;1-4(2)5(6)7-3;1-3-5(6)7-4-2/h2-6H,1H2,(H,9,10,11);1-2H2,(H,6,7)(H,8,9);1H2,2-3H3;3H,1,4H2,2H3
InChIKeyVACPQOQKQNWDAT-UHFFFAOYSA-N
MW514.55 g/mol
LogP3.15
Rot. Bonds8

About 4-ethenylbenzenesulfonic acid;ethyl prop-2-enoate;2-methylidenebutanedioic acid;methyl 2-methylprop-2-enoate

4-ethenylbenzenesulfonic acid;ethyl prop-2-enoate;2-methylidenebutanedioic acid;methyl 2-methylprop-2-enoate (PubChem CID 173026188) has the molecular formula C23H30O11S and a molecular weight of 514.55 g/mol. Its IUPAC name is 4-ethenylbenzenesulfonic acid;ethyl prop-2-enoate;2-methylidenebutanedioic acid;methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name4-ethenylbenzenesulfonic acid;ethyl prop-2-enoate;2-methylidenebutanedioic acid;methyl 2-methylprop-2-enoate
PubChem CID173026188
Molecular FormulaC23H30O11S
Molecular Weight514.55 g/mol
Exact Mass514.15
IUPAC Name4-ethenylbenzenesulfonic acid;ethyl prop-2-enoate;2-methylidenebutanedioic acid;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=C(CC(=O)O)C(=O)O.C=CC(=O)OCC.C=Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C8H8O3S.C5H6O4.2C5H8O2/c1-2-7-3-5-8(6-4-7)12(9,10)11;1-3(5(8)9)2-4(6)7;1-4(2)5(6)7-3;1-3-5(6)7-4-2/h2-6H,1H2,(H,9,10,11);1-2H2,(H,6,7)(H,8,9);1H2,2-3H3;3H,1,4H2,2H3
InChIKeyVACPQOQKQNWDAT-UHFFFAOYSA-N
XLogP3.15
TPSA181.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.55
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

ethyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid;styrene
CID 161285099
pentakis(ethyl prop-2-enoate);heptakis(methyl 2-methylprop-2-enoate);heptakis(2-methylprop-2-enoic acid)
CID 173459467
ethyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;prop-2-enoic acid;styrene
CID 6452558
chloromethane;ethyl prop-2-enoate;methyl 2-methylprop-2-enoate;prop-2-enoic acid
CID 174378741
2-methylidenebutanedioic acid;methyl 2-methylprop-2-enoate
CID 18995564
butyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;prop-2-enamide;styrene
CID 160851195
bis(4-ethenyl-N,N-dimethylaniline);4-methylbenzenesulfonic acid;2-methylprop-2-enoic acid
CID 173308124
butyl prop-2-enoate;ethenyl(trimethyl)silane;methyl 2-methylprop-2-enoate;styrene
CID 174489864
ethyl 2-methylprop-2-enoate;4-fluorobenzenesulfonic acid
CID 158963234
2-methylidenebutanedioic acid;styrene
CID 22647756
1-(chloromethyl)-4-ethenylbenzene;methyl 2-methylprop-2-enoate;prop-2-enoic acid
CID 160615171
ethyl prop-2-enoate;methyl 2-methylprop-2-enoate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 87802810

Frequently Asked Questions

What is the IUPAC name of 4-ethenylbenzenesulfonic acid;ethyl prop-2-enoate;2-methylidenebutanedioic acid;methyl 2-methylprop-2-enoate?
The IUPAC name of 4-ethenylbenzenesulfonic acid;ethyl prop-2-enoate;2-methylidenebutanedioic acid;methyl 2-methylprop-2-enoate (CID 173026188) is 4-ethenylbenzenesulfonic acid;ethyl prop-2-enoate;2-methylidenebutanedioic acid;methyl 2-methylprop-2-enoate.
What is the SMILES notation for 4-ethenylbenzenesulfonic acid;ethyl prop-2-enoate;2-methylidenebutanedioic acid;methyl 2-methylprop-2-enoate?
The canonical SMILES for 4-ethenylbenzenesulfonic acid;ethyl prop-2-enoate;2-methylidenebutanedioic acid;methyl 2-methylprop-2-enoate is C=C(C)C(=O)OC.C=C(CC(=O)O)C(=O)O.C=CC(=O)OCC.C=Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-ethenylbenzenesulfonic acid;ethyl prop-2-enoate;2-methylidenebutanedioic acid;methyl 2-methylprop-2-enoate?
The InChIKey is VACPQOQKQNWDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3S.C5H6O4.2C5H8O2/c1-2-7-3-5-8(6-4-7)12(9,10)11;1-3(5(8)9)2-4(6)7;1-4(2)5(6)7-3;1-3-5(6)7-4-2/h2-6H,1H2,(H,9,10,11);1-2H2,(H,6,7)(H,8,9);1H2,2-3H3;3H,1,4H2,2H3.
What are the key properties of 4-ethenylbenzenesulfonic acid;ethyl prop-2-enoate;2-methylidenebutanedioic acid;methyl 2-methylprop-2-enoate?
4-ethenylbenzenesulfonic acid;ethyl prop-2-enoate;2-methylidenebutanedioic acid;methyl 2-methylprop-2-enoate has a molecular weight of 514.55 g/mol, XLogP of 3.15, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenylbenzenesulfonic acid;ethyl prop-2-enoate;2-methylidenebutanedioic acid;methyl 2-methylprop-2-enoate is sourced from PubChem (CID 173026188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).