sodium;hydride;4-oxo-4-prop-2-enoxybutanoic acid;prop-2-ene-1-sulfonic acid

C10H17NaO7S — CID 175217911

IUPACsodium;hydride;4-oxo-4-prop-2-enoxybutanoic acid;prop-2-ene-1-sulfonic acid
SMILESC=CCOC(=O)CCC(=O)O.C=CCS(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C7H10O4.C3H6O3S.Na.H/c1-2-5-11-7(10)4-3-6(8)9;1-2-3-7(4,5)6;;/h2H,1,3-5H2,(H,8,9);2H,1,3H2,(H,4,5,6);;/q;;+1;-1
InChIKeyKWXUCSZWELPPDR-UHFFFAOYSA-N
MW304.30 g/mol
LogP-2.24
Rot. Bonds7

About sodium;hydride;4-oxo-4-prop-2-enoxybutanoic acid;prop-2-ene-1-sulfonic acid

sodium;hydride;4-oxo-4-prop-2-enoxybutanoic acid;prop-2-ene-1-sulfonic acid (PubChem CID 175217911) has the molecular formula C10H17NaO7S and a molecular weight of 304.30 g/mol. Its IUPAC name is sodium;hydride;4-oxo-4-prop-2-enoxybutanoic acid;prop-2-ene-1-sulfonic acid.

Molecular Properties

Compound Namesodium;hydride;4-oxo-4-prop-2-enoxybutanoic acid;prop-2-ene-1-sulfonic acid
PubChem CID175217911
Molecular FormulaC10H17NaO7S
Molecular Weight304.30 g/mol
Exact Mass304.06
IUPAC Namesodium;hydride;4-oxo-4-prop-2-enoxybutanoic acid;prop-2-ene-1-sulfonic acid
SMILESC=CCOC(=O)CCC(=O)O.C=CCS(=O)(=O)O.[H-].[Na+]
InChIInChI=1S/C7H10O4.C3H6O3S.Na.H/c1-2-5-11-7(10)4-3-6(8)9;1-2-3-7(4,5)6;;/h2H,1,3-5H2,(H,8,9);2H,1,3H2,(H,4,5,6);;/q;;+1;-1
InChIKeyKWXUCSZWELPPDR-UHFFFAOYSA-N
XLogP-2.24
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 5-2.24
H-Bond Donors ≤ 52
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

trisodium;hydride;pentakis(prop-2-ene-1-sulfonic acid)
CID 173239451
cesium;hydride;prop-2-ene-1-sulfonic acid
CID 173073935
8-oxo-8-prop-2-enoxyoctanoic acid
CID 71357331
4-O-(4-oxo-4-prop-2-enoxybutanoyl) 1-O-prop-2-enyl butanedioate
CID 11822629
sodium;prop-1-ene;prop-2-ene-1-sulfonic acid
CID 88807724
nickel;prop-2-ene-1-sulfonic acid
CID 87111330
phosphane;prop-2-ene-1-sulfonic acid
CID 87475193
4-oxo-4-(2-sulfoethoxy)butanoic acid
CID 129061829
ethenol;prop-2-ene-1-sulfonic acid
CID 174528992
sodium;prop-2-ene-1-sulfonic acid;trifluoromethane
CID 174596418
ethenesulfonic acid;prop-2-ene-1-sulfonic acid
CID 87136700
sodium;4-ethoxy-4-oxobutanoic acid;hydride
CID 173021123

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;4-oxo-4-prop-2-enoxybutanoic acid;prop-2-ene-1-sulfonic acid?
The IUPAC name of sodium;hydride;4-oxo-4-prop-2-enoxybutanoic acid;prop-2-ene-1-sulfonic acid (CID 175217911) is sodium;hydride;4-oxo-4-prop-2-enoxybutanoic acid;prop-2-ene-1-sulfonic acid.
What is the SMILES notation for sodium;hydride;4-oxo-4-prop-2-enoxybutanoic acid;prop-2-ene-1-sulfonic acid?
The canonical SMILES for sodium;hydride;4-oxo-4-prop-2-enoxybutanoic acid;prop-2-ene-1-sulfonic acid is C=CCOC(=O)CCC(=O)O.C=CCS(=O)(=O)O.[H-].[Na+].
What is the InChIKey of sodium;hydride;4-oxo-4-prop-2-enoxybutanoic acid;prop-2-ene-1-sulfonic acid?
The InChIKey is KWXUCSZWELPPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4.C3H6O3S.Na.H/c1-2-5-11-7(10)4-3-6(8)9;1-2-3-7(4,5)6;;/h2H,1,3-5H2,(H,8,9);2H,1,3H2,(H,4,5,6);;/q;;+1;-1.
What are the key properties of sodium;hydride;4-oxo-4-prop-2-enoxybutanoic acid;prop-2-ene-1-sulfonic acid?
sodium;hydride;4-oxo-4-prop-2-enoxybutanoic acid;prop-2-ene-1-sulfonic acid has a molecular weight of 304.30 g/mol, XLogP of -2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;4-oxo-4-prop-2-enoxybutanoic acid;prop-2-ene-1-sulfonic acid is sourced from PubChem (CID 175217911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).