disodium;but-3-enoate;2-phenylethenesulfonate

C12H12Na2O5S — CID 173243903

IUPACdisodium;but-3-enoate;2-phenylethenesulfonate
SMILESC=CCC(=O)[O-].O=S(=O)([O-])C=Cc1ccccc1.[Na+].[Na+]
InChIInChI=1S/C8H8O3S.C4H6O2.2Na/c9-12(10,11)7-6-8-4-2-1-3-5-8;1-2-3-4(5)6;;/h1-7H,(H,9,10,11);2H,1,3H2,(H,5,6);;/q;;2*+1/p-2
InChIKeyRBJKLJAABWAXQA-UHFFFAOYSA-L
MW314.27 g/mol
LogP-5.48
Rot. Bonds4

About disodium;but-3-enoate;2-phenylethenesulfonate

disodium;but-3-enoate;2-phenylethenesulfonate (PubChem CID 173243903) has the molecular formula C12H12Na2O5S and a molecular weight of 314.27 g/mol. Its IUPAC name is disodium;but-3-enoate;2-phenylethenesulfonate.

Molecular Properties

Compound Namedisodium;but-3-enoate;2-phenylethenesulfonate
PubChem CID173243903
Molecular FormulaC12H12Na2O5S
Molecular Weight314.27 g/mol
Exact Mass314.02
IUPAC Namedisodium;but-3-enoate;2-phenylethenesulfonate
SMILESC=CCC(=O)[O-].O=S(=O)([O-])C=Cc1ccccc1.[Na+].[Na+]
InChIInChI=1S/C8H8O3S.C4H6O2.2Na/c9-12(10,11)7-6-8-4-2-1-3-5-8;1-2-3-4(5)6;;/h1-7H,(H,9,10,11);2H,1,3H2,(H,5,6);;/q;;2*+1/p-2
InChIKeyRBJKLJAABWAXQA-UHFFFAOYSA-L
XLogP-5.48
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 5-5.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

potassium;ethenesulfonic acid;2-phenylethenesulfonate
CID 172779366
sodium;ethenyl acetate;2-phenylethenesulfonate
CID 159801460
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CID 173352414
sodium;2-methylbuta-1,3-diene;2-phenylethenesulfonate;styrene
CID 159389985
(E)-2-phenylethenesulfonic acid;prop-2-enoic acid
CID 87308391
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
sodium;1,2-bis(ethenyl)benzene;2-phenylethenesulfonate;5-phenylpenta-2,4-dienamide
CID 158566274
sodium;2-hydroxyethyl 2-methylprop-2-enoate;2-phenylethenesulfonate
CID 86722558
sodium;2-aminoprop-2-enyl 2-methylprop-2-enoate;2-phenylethenesulfonate
CID 173393289
CID 161089433
CID 161089433
zinc bis(4-phenylbut-3-enoate)
CID 66673127

Frequently Asked Questions

What is the IUPAC name of disodium;but-3-enoate;2-phenylethenesulfonate?
The IUPAC name of disodium;but-3-enoate;2-phenylethenesulfonate (CID 173243903) is disodium;but-3-enoate;2-phenylethenesulfonate.
What is the SMILES notation for disodium;but-3-enoate;2-phenylethenesulfonate?
The canonical SMILES for disodium;but-3-enoate;2-phenylethenesulfonate is C=CCC(=O)[O-].O=S(=O)([O-])C=Cc1ccccc1.[Na+].[Na+].
What is the InChIKey of disodium;but-3-enoate;2-phenylethenesulfonate?
The InChIKey is RBJKLJAABWAXQA-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H8O3S.C4H6O2.2Na/c9-12(10,11)7-6-8-4-2-1-3-5-8;1-2-3-4(5)6;;/h1-7H,(H,9,10,11);2H,1,3H2,(H,5,6);;/q;;2*+1/p-2.
What are the key properties of disodium;but-3-enoate;2-phenylethenesulfonate?
disodium;but-3-enoate;2-phenylethenesulfonate has a molecular weight of 314.27 g/mol, XLogP of -5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;but-3-enoate;2-phenylethenesulfonate is sourced from PubChem (CID 173243903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).