sodium 2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]ethanesulfonic acid

C8H15NNaO5S+ — CID 20522571

IUPACsodium 2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]ethanesulfonic acid
SMILESCCOC(=O)/C=C(\C)NCCS(=O)(=O)O.[Na+]
InChIInChI=1S/C8H15NO5S.Na/c1-3-14-8(10)6-7(2)9-4-5-15(11,12)13;/h6,9H,3-5H2,1-2H3,(H,11,12,13);/q;+1/b7-6+;
InChIKeyIFFIHTSXUXWROA-UHDJGPCESA-N
MW260.27 g/mol
LogP-3.07
Rot. Bonds6

About sodium 2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]ethanesulfonic acid

sodium 2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]ethanesulfonic acid (PubChem CID 20522571) has the molecular formula C8H15NNaO5S+ and a molecular weight of 260.27 g/mol. Its IUPAC name is sodium 2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]ethanesulfonic acid.

Molecular Properties

Compound Namesodium 2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]ethanesulfonic acid
PubChem CID20522571
Molecular FormulaC8H15NNaO5S+
Molecular Weight260.27 g/mol
Exact Mass260.06
IUPAC Namesodium 2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]ethanesulfonic acid
SMILESCCOC(=O)/C=C(\C)NCCS(=O)(=O)O.[Na+]
InChIInChI=1S/C8H15NO5S.Na/c1-3-14-8(10)6-7(2)9-4-5-15(11,12)13;/h6,9H,3-5H2,1-2H3,(H,11,12,13);/q;+1/b7-6+;
InChIKeyIFFIHTSXUXWROA-UHDJGPCESA-N
XLogP-3.07
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 5-3.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (E)-3-[3-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]propylamino]but-2-enoate
CID 5291465
ethyl 3-(2-hydroxyethylamino)but-2-enoate
CID 5235449
ethyl (Z)-3-[2-[bis(2-hydroxyethyl)amino]ethylamino]but-2-enoate
CID 88725570
CID 173434079
CID 173434079
ethyl (E)-3-(2,2-dimethoxyethylamino)but-2-enoate
CID 11746064
2-[[2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]acetyl]amino]acetic acid
CID 74053756
ethyl (E)-3-(2,2-dimethylhydrazinyl)but-2-enoate
CID 10057986
ethyl (Z)-3-[[3,3,3-trifluoro-2-(trifluoromethyl)propyl]amino]but-2-enoate
CID 90037294
2-(carboxyamino)ethanesulfonic acid
CID 22476560
sodium;(2S)-2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]-3-hydroxypropanoic acid;hydride
CID 173434114
copper bis((E)-4-ethoxy-4-oxobut-2-en-2-olate)
CID 171703399
ethyl (E)-3-[4-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]anilino]but-2-enoate
CID 5379118

Frequently Asked Questions

What is the IUPAC name of sodium 2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]ethanesulfonic acid?
The IUPAC name of sodium 2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]ethanesulfonic acid (CID 20522571) is sodium 2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]ethanesulfonic acid.
What is the SMILES notation for sodium 2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]ethanesulfonic acid?
The canonical SMILES for sodium 2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]ethanesulfonic acid is CCOC(=O)/C=C(\C)NCCS(=O)(=O)O.[Na+].
What is the InChIKey of sodium 2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]ethanesulfonic acid?
The InChIKey is IFFIHTSXUXWROA-UHDJGPCESA-N. The full InChI is InChI=1S/C8H15NO5S.Na/c1-3-14-8(10)6-7(2)9-4-5-15(11,12)13;/h6,9H,3-5H2,1-2H3,(H,11,12,13);/q;+1/b7-6+;.
What are the key properties of sodium 2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]ethanesulfonic acid?
sodium 2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]ethanesulfonic acid has a molecular weight of 260.27 g/mol, XLogP of -3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]ethanesulfonic acid is sourced from PubChem (CID 20522571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).