sodium;4-ethenylbenzoate;ethenylphosphonic acid;2-phosphonooxyethyl prop-2-enoate

C16H21NaO11P2 — CID 159631552

IUPACsodium;4-ethenylbenzoate;ethenylphosphonic acid;2-phosphonooxyethyl prop-2-enoate
SMILESC=CC(=O)OCCOP(=O)(O)O.C=CP(=O)(O)O.C=Cc1ccc(C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C9H8O2.C5H9O6P.C2H5O3P.Na/c1-2-7-3-5-8(6-4-7)9(10)11;1-2-5(6)10-3-4-11-12(7,8)9;1-2-6(3,4)5;/h2-6H,1H2,(H,10,11);2H,1,3-4H2,(H2,7,8,9);2H,1H2,(H2,3,4,5);/q;;;+1/p-1
InChIKeyMPEQKNOUYXRIBF-UHFFFAOYSA-M
MW474.27 g/mol
LogP-2.17
Rot. Bonds8

About sodium;4-ethenylbenzoate;ethenylphosphonic acid;2-phosphonooxyethyl prop-2-enoate

sodium;4-ethenylbenzoate;ethenylphosphonic acid;2-phosphonooxyethyl prop-2-enoate (PubChem CID 159631552) has the molecular formula C16H21NaO11P2 and a molecular weight of 474.27 g/mol. Its IUPAC name is sodium;4-ethenylbenzoate;ethenylphosphonic acid;2-phosphonooxyethyl prop-2-enoate.

Molecular Properties

Compound Namesodium;4-ethenylbenzoate;ethenylphosphonic acid;2-phosphonooxyethyl prop-2-enoate
PubChem CID159631552
Molecular FormulaC16H21NaO11P2
Molecular Weight474.27 g/mol
Exact Mass474.05
IUPAC Namesodium;4-ethenylbenzoate;ethenylphosphonic acid;2-phosphonooxyethyl prop-2-enoate
SMILESC=CC(=O)OCCOP(=O)(O)O.C=CP(=O)(O)O.C=Cc1ccc(C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C9H8O2.C5H9O6P.C2H5O3P.Na/c1-2-7-3-5-8(6-4-7)9(10)11;1-2-5(6)10-3-4-11-12(7,8)9;1-2-6(3,4)5;/h2-6H,1H2,(H,10,11);2H,1,3-4H2,(H2,7,8,9);2H,1H2,(H2,3,4,5);/q;;;+1/p-1
InChIKeyMPEQKNOUYXRIBF-UHFFFAOYSA-M
XLogP-2.17
TPSA190.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.27
LogP ≤ 5-2.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

silver 4-ethenylbenzoate
CID 86649830
2-(4-ethenylphenyl)ethyl prop-2-enoate
CID 163299720
magnesium 2-prop-2-enoyloxyethyl phosphate
CID 174879443
3-(4-ethenylphenyl)propyl prop-2-enoate
CID 163299713
bis(2-prop-2-enoyloxyethyl) phosphate
CID 22226175
sodium 2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethyl hydrogen phosphate
CID 172740430
2-[bis(2-prop-2-enoyloxyethoxy)phosphoryloxy]ethyl prop-2-enoate
CID 13205776
4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoic acid;4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoic acid;2-phosphonooxyethyl 2-methylprop-2-enoate;4-prop-1-en-2-ylbenzoic acid
CID 159051327
2-methoxyethyl 4-ethenylbenzoate
CID 58960727
2-prop-2-enoyloxyethoxy(2-prop-2-enoyloxyethyl)phosphinic acid
CID 87504188
2-prop-2-enoyloxyethyl (trimethylazaniumyl) phosphate
CID 137354332
zinc;phthalate;2-prop-2-enoyloxyethyl 3-prop-2-enoyloxypropanoate
CID 159790873

Frequently Asked Questions

What is the IUPAC name of sodium;4-ethenylbenzoate;ethenylphosphonic acid;2-phosphonooxyethyl prop-2-enoate?
The IUPAC name of sodium;4-ethenylbenzoate;ethenylphosphonic acid;2-phosphonooxyethyl prop-2-enoate (CID 159631552) is sodium;4-ethenylbenzoate;ethenylphosphonic acid;2-phosphonooxyethyl prop-2-enoate.
What is the SMILES notation for sodium;4-ethenylbenzoate;ethenylphosphonic acid;2-phosphonooxyethyl prop-2-enoate?
The canonical SMILES for sodium;4-ethenylbenzoate;ethenylphosphonic acid;2-phosphonooxyethyl prop-2-enoate is C=CC(=O)OCCOP(=O)(O)O.C=CP(=O)(O)O.C=Cc1ccc(C(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium;4-ethenylbenzoate;ethenylphosphonic acid;2-phosphonooxyethyl prop-2-enoate?
The InChIKey is MPEQKNOUYXRIBF-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H8O2.C5H9O6P.C2H5O3P.Na/c1-2-7-3-5-8(6-4-7)9(10)11;1-2-5(6)10-3-4-11-12(7,8)9;1-2-6(3,4)5;/h2-6H,1H2,(H,10,11);2H,1,3-4H2,(H2,7,8,9);2H,1H2,(H2,3,4,5);/q;;;+1/p-1.
What are the key properties of sodium;4-ethenylbenzoate;ethenylphosphonic acid;2-phosphonooxyethyl prop-2-enoate?
sodium;4-ethenylbenzoate;ethenylphosphonic acid;2-phosphonooxyethyl prop-2-enoate has a molecular weight of 474.27 g/mol, XLogP of -2.17, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-ethenylbenzoate;ethenylphosphonic acid;2-phosphonooxyethyl prop-2-enoate is sourced from PubChem (CID 159631552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).