sodium;3-but-2-enoyloxy-2-(but-2-enoyloxymethyl)propanoic acid;propane-1-sulfonic acid

C15H23NaO9S — CID 174919457

IUPACsodium;3-but-2-enoyloxy-2-(but-2-enoyloxymethyl)propanoic acid;propane-1-sulfonic acid
SMILESCC=CC(=O)OCC(COC(=O)C=CC)C(=O)O.[CH2-]CCS(=O)(=O)O.[Na+]
InChIInChI=1S/C12H16O6.C3H7O3S.Na/c1-3-5-10(13)17-7-9(12(15)16)8-18-11(14)6-4-2;1-2-3-7(4,5)6;/h3-6,9H,7-8H2,1-2H3,(H,15,16);1-3H2,(H,4,5,6);/q;-1;+1
InChIKeyUHXXTTHGCAIEIN-UHFFFAOYSA-N
MW402.40 g/mol
LogP-1.97
Rot. Bonds9

About sodium;3-but-2-enoyloxy-2-(but-2-enoyloxymethyl)propanoic acid;propane-1-sulfonic acid

sodium;3-but-2-enoyloxy-2-(but-2-enoyloxymethyl)propanoic acid;propane-1-sulfonic acid (PubChem CID 174919457) has the molecular formula C15H23NaO9S and a molecular weight of 402.40 g/mol. Its IUPAC name is sodium;3-but-2-enoyloxy-2-(but-2-enoyloxymethyl)propanoic acid;propane-1-sulfonic acid.

Molecular Properties

Compound Namesodium;3-but-2-enoyloxy-2-(but-2-enoyloxymethyl)propanoic acid;propane-1-sulfonic acid
PubChem CID174919457
Molecular FormulaC15H23NaO9S
Molecular Weight402.40 g/mol
Exact Mass402.10
IUPAC Namesodium;3-but-2-enoyloxy-2-(but-2-enoyloxymethyl)propanoic acid;propane-1-sulfonic acid
SMILESCC=CC(=O)OCC(COC(=O)C=CC)C(=O)O.[CH2-]CCS(=O)(=O)O.[Na+]
InChIInChI=1S/C12H16O6.C3H7O3S.Na/c1-3-5-10(13)17-7-9(12(15)16)8-18-11(14)6-4-2;1-2-3-7(4,5)6;/h3-6,9H,7-8H2,1-2H3,(H,15,16);1-3H2,(H,4,5,6);/q;-1;+1
InChIKeyUHXXTTHGCAIEIN-UHFFFAOYSA-N
XLogP-1.97
TPSA144.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 5-1.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium;2-(but-2-enoyloxymethyl)pentanoic acid;propane-1-sulfonic acid
CID 174802827
potassium;3-but-2-enoyloxy-2-methylpropanoic acid;propane-1-sulfonic acid
CID 174802981
sodium;2,2-bis(but-2-enoyloxymethyl)pentanoic acid;propane-1-sulfonic acid
CID 174919996
magnesium;2-[2-(but-2-enoyloxymethyl)butanoyloxy]ethanesulfonic acid;hydride
CID 174803370
lithium;3-but-2-enoyloxy-2-methylpropanoic acid;propane-2-sulfonic acid
CID 174803163
sodium;3-but-2-enoyloxypropane-1-sulfonic acid;hydride
CID 173057738
[3-[(Z)-but-2-enoyl]oxy-2-[[(Z)-but-2-enoyl]oxymethyl]propyl] (Z)-but-2-enoate
CID 101312278
propane;propyl but-2-enoate;zirconium(4+)
CID 173037079
3-aminopropane-1-sulfonic acid;3-but-2-enoyloxypropanoic acid
CID 174802719
[3-hydroxy-2-(hydroxymethyl)propyl] (Z)-but-2-enoate
CID 101312274
potassium;phosphoric acid;propyl but-2-enoate
CID 174919434
2-(2-but-2-enoyloxyethyl)butanedioic acid
CID 141431183

Frequently Asked Questions

What is the IUPAC name of sodium;3-but-2-enoyloxy-2-(but-2-enoyloxymethyl)propanoic acid;propane-1-sulfonic acid?
The IUPAC name of sodium;3-but-2-enoyloxy-2-(but-2-enoyloxymethyl)propanoic acid;propane-1-sulfonic acid (CID 174919457) is sodium;3-but-2-enoyloxy-2-(but-2-enoyloxymethyl)propanoic acid;propane-1-sulfonic acid.
What is the SMILES notation for sodium;3-but-2-enoyloxy-2-(but-2-enoyloxymethyl)propanoic acid;propane-1-sulfonic acid?
The canonical SMILES for sodium;3-but-2-enoyloxy-2-(but-2-enoyloxymethyl)propanoic acid;propane-1-sulfonic acid is CC=CC(=O)OCC(COC(=O)C=CC)C(=O)O.[CH2-]CCS(=O)(=O)O.[Na+].
What is the InChIKey of sodium;3-but-2-enoyloxy-2-(but-2-enoyloxymethyl)propanoic acid;propane-1-sulfonic acid?
The InChIKey is UHXXTTHGCAIEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O6.C3H7O3S.Na/c1-3-5-10(13)17-7-9(12(15)16)8-18-11(14)6-4-2;1-2-3-7(4,5)6;/h3-6,9H,7-8H2,1-2H3,(H,15,16);1-3H2,(H,4,5,6);/q;-1;+1.
What are the key properties of sodium;3-but-2-enoyloxy-2-(but-2-enoyloxymethyl)propanoic acid;propane-1-sulfonic acid?
sodium;3-but-2-enoyloxy-2-(but-2-enoyloxymethyl)propanoic acid;propane-1-sulfonic acid has a molecular weight of 402.40 g/mol, XLogP of -1.97, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-but-2-enoyloxy-2-(but-2-enoyloxymethyl)propanoic acid;propane-1-sulfonic acid is sourced from PubChem (CID 174919457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).