sodium;ethenyl acetate;2-phenylethenesulfonate

C12H13NaO5S — CID 159801460

IUPACsodium;ethenyl acetate;2-phenylethenesulfonate
SMILESC=COC(C)=O.O=S(=O)([O-])C=Cc1ccccc1.[Na+]
InChIInChI=1S/C8H8O3S.C4H6O2.Na/c9-12(10,11)7-6-8-4-2-1-3-5-8;1-3-6-4(2)5;/h1-7H,(H,9,10,11);3H,1H2,2H3;/q;;+1/p-1
InChIKeyNJVQAYMAYITJKZ-UHFFFAOYSA-M
MW292.29 g/mol
LogP-1.10
Rot. Bonds3

About sodium;ethenyl acetate;2-phenylethenesulfonate

sodium;ethenyl acetate;2-phenylethenesulfonate (PubChem CID 159801460) has the molecular formula C12H13NaO5S and a molecular weight of 292.29 g/mol. Its IUPAC name is sodium;ethenyl acetate;2-phenylethenesulfonate.

Molecular Properties

Compound Namesodium;ethenyl acetate;2-phenylethenesulfonate
PubChem CID159801460
Molecular FormulaC12H13NaO5S
Molecular Weight292.29 g/mol
Exact Mass292.04
IUPAC Namesodium;ethenyl acetate;2-phenylethenesulfonate
SMILESC=COC(C)=O.O=S(=O)([O-])C=Cc1ccccc1.[Na+]
InChIInChI=1S/C8H8O3S.C4H6O2.Na/c9-12(10,11)7-6-8-4-2-1-3-5-8;1-3-6-4(2)5;/h1-7H,(H,9,10,11);3H,1H2,2H3;/q;;+1/p-1
InChIKeyNJVQAYMAYITJKZ-UHFFFAOYSA-M
XLogP-1.10
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 5-1.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium;buta-1,3-diene;2-methylbuta-1,3-diene;2-phenylethenesulfonate
CID 173352414
sodium;2-methylbuta-1,3-diene;2-phenylethenesulfonate;styrene
CID 159389985
potassium;ethenesulfonic acid;2-phenylethenesulfonate
CID 172779366
disodium;but-3-enoate;2-phenylethenesulfonate
CID 173243903
sodium;2-hydroxyethyl 2-methylprop-2-enoate;2-phenylethenesulfonate
CID 86722558
sodium;2-aminoprop-2-enyl 2-methylprop-2-enoate;2-phenylethenesulfonate
CID 173393289
chloroethene;ethenyl acetate;styrene
CID 87524858
(E)-2-phenylethenesulfonic acid;prop-2-enoic acid
CID 87308391
but-2-enedioic acid;ethenyl acetate;styrene
CID 159833587
2-methylprop-2-enamide;2-phenylethenesulfonic acid
CID 146593099
disodium;N-(2-methylsulfanylethyl)prop-2-enamide;2-phenylethenesulfonate;prop-2-enoate
CID 173338004
sodium;1,4-bis(ethenyl)benzene;hydride;2-phenylethenesulfonic acid
CID 174291197

Frequently Asked Questions

What is the IUPAC name of sodium;ethenyl acetate;2-phenylethenesulfonate?
The IUPAC name of sodium;ethenyl acetate;2-phenylethenesulfonate (CID 159801460) is sodium;ethenyl acetate;2-phenylethenesulfonate.
What is the SMILES notation for sodium;ethenyl acetate;2-phenylethenesulfonate?
The canonical SMILES for sodium;ethenyl acetate;2-phenylethenesulfonate is C=COC(C)=O.O=S(=O)([O-])C=Cc1ccccc1.[Na+].
What is the InChIKey of sodium;ethenyl acetate;2-phenylethenesulfonate?
The InChIKey is NJVQAYMAYITJKZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8O3S.C4H6O2.Na/c9-12(10,11)7-6-8-4-2-1-3-5-8;1-3-6-4(2)5;/h1-7H,(H,9,10,11);3H,1H2,2H3;/q;;+1/p-1.
What are the key properties of sodium;ethenyl acetate;2-phenylethenesulfonate?
sodium;ethenyl acetate;2-phenylethenesulfonate has a molecular weight of 292.29 g/mol, XLogP of -1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;ethenyl acetate;2-phenylethenesulfonate is sourced from PubChem (CID 159801460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).