sodium;3-but-2-enoyloxypropane-1-sulfonic acid;hydride

C7H13NaO5S — CID 173057738

IUPACsodium;3-but-2-enoyloxypropane-1-sulfonic acid;hydride
SMILESCC=CC(=O)OCCCS(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C7H12O5S.Na.H/c1-2-4-7(8)12-5-3-6-13(9,10)11;;/h2,4H,3,5-6H2,1H3,(H,9,10,11);;/q;+1;-1
InChIKeyQPZBQYOIDZWYHI-UHFFFAOYSA-N
MW232.23 g/mol
LogP-2.50
Rot. Bonds5

About sodium;3-but-2-enoyloxypropane-1-sulfonic acid;hydride

sodium;3-but-2-enoyloxypropane-1-sulfonic acid;hydride (PubChem CID 173057738) has the molecular formula C7H13NaO5S and a molecular weight of 232.23 g/mol. Its IUPAC name is sodium;3-but-2-enoyloxypropane-1-sulfonic acid;hydride.

Molecular Properties

Compound Namesodium;3-but-2-enoyloxypropane-1-sulfonic acid;hydride
PubChem CID173057738
Molecular FormulaC7H13NaO5S
Molecular Weight232.23 g/mol
Exact Mass232.04
IUPAC Namesodium;3-but-2-enoyloxypropane-1-sulfonic acid;hydride
SMILESCC=CC(=O)OCCCS(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C7H12O5S.Na.H/c1-2-4-7(8)12-5-3-6-13(9,10)11;;/h2,4H,3,5-6H2,1H3,(H,9,10,11);;/q;+1;-1
InChIKeyQPZBQYOIDZWYHI-UHFFFAOYSA-N
XLogP-2.50
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 5-2.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

3-[(Z)-4-oxo-4-(3-sulfopropoxy)but-2-enoyl]oxypropane-1-sulfonic acid
CID 87428104
3-aminopropane-1-sulfonic acid;3-but-2-enoyloxypropanoic acid
CID 174802719
3-(4-icosoxy-4-oxobut-2-enoyl)oxypropane-1-sulfonic acid
CID 57005863
3-but-2-enoyloxypropyl-ethenyl-methyl-(3-sulfopropyl)azanium chloride
CID 176909660
potassium 3-prop-2-enoyloxypropane-1-sulfonic acid
CID 22045911
dodecyl (E)-but-2-enoate
CID 5462914
magnesium;2-[2-(but-2-enoyloxymethyl)butanoyloxy]ethanesulfonic acid;hydride
CID 174803370
CID 173229344
CID 173229344
4-prop-2-enoyloxybutane-1-sulfonic acid
CID 19833800
3-but-2-enoyloxypropylphosphonous acid
CID 151118739
2-[(E)-but-2-enoyl]oxyethyl (E)-but-2-enoate;ethane-1,2-diol
CID 87089825
sodium;3-but-2-enoyloxy-2-(but-2-enoyloxymethyl)propanoic acid;propane-1-sulfonic acid
CID 174919457

Frequently Asked Questions

What is the IUPAC name of sodium;3-but-2-enoyloxypropane-1-sulfonic acid;hydride?
The IUPAC name of sodium;3-but-2-enoyloxypropane-1-sulfonic acid;hydride (CID 173057738) is sodium;3-but-2-enoyloxypropane-1-sulfonic acid;hydride.
What is the SMILES notation for sodium;3-but-2-enoyloxypropane-1-sulfonic acid;hydride?
The canonical SMILES for sodium;3-but-2-enoyloxypropane-1-sulfonic acid;hydride is CC=CC(=O)OCCCS(=O)(=O)O.[H-].[Na+].
What is the InChIKey of sodium;3-but-2-enoyloxypropane-1-sulfonic acid;hydride?
The InChIKey is QPZBQYOIDZWYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O5S.Na.H/c1-2-4-7(8)12-5-3-6-13(9,10)11;;/h2,4H,3,5-6H2,1H3,(H,9,10,11);;/q;+1;-1.
What are the key properties of sodium;3-but-2-enoyloxypropane-1-sulfonic acid;hydride?
sodium;3-but-2-enoyloxypropane-1-sulfonic acid;hydride has a molecular weight of 232.23 g/mol, XLogP of -2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-but-2-enoyloxypropane-1-sulfonic acid;hydride is sourced from PubChem (CID 173057738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).