sodium;2-(but-2-enoyloxymethyl)pentanoic acid;propane-1-sulfonic acid

C13H23NaO7S — CID 174802827

IUPACsodium;2-(but-2-enoyloxymethyl)pentanoic acid;propane-1-sulfonic acid
SMILESCC=CC(=O)OCC(CCC)C(=O)O.[CH2-]CCS(=O)(=O)O.[Na+]
InChIInChI=1S/C10H16O4.C3H7O3S.Na/c1-3-5-8(10(12)13)7-14-9(11)6-4-2;1-2-3-7(4,5)6;/h4,6,8H,3,5,7H2,1-2H3,(H,12,13);1-3H2,(H,4,5,6);/q;-1;+1
InChIKeyFCMNAPDFKGBBFP-UHFFFAOYSA-N
MW346.38 g/mol
LogP-1.29
Rot. Bonds8

About sodium;2-(but-2-enoyloxymethyl)pentanoic acid;propane-1-sulfonic acid

sodium;2-(but-2-enoyloxymethyl)pentanoic acid;propane-1-sulfonic acid (PubChem CID 174802827) has the molecular formula C13H23NaO7S and a molecular weight of 346.38 g/mol. Its IUPAC name is sodium;2-(but-2-enoyloxymethyl)pentanoic acid;propane-1-sulfonic acid.

Molecular Properties

Compound Namesodium;2-(but-2-enoyloxymethyl)pentanoic acid;propane-1-sulfonic acid
PubChem CID174802827
Molecular FormulaC13H23NaO7S
Molecular Weight346.38 g/mol
Exact Mass346.11
IUPAC Namesodium;2-(but-2-enoyloxymethyl)pentanoic acid;propane-1-sulfonic acid
SMILESCC=CC(=O)OCC(CCC)C(=O)O.[CH2-]CCS(=O)(=O)O.[Na+]
InChIInChI=1S/C10H16O4.C3H7O3S.Na/c1-3-5-8(10(12)13)7-14-9(11)6-4-2;1-2-3-7(4,5)6;/h4,6,8H,3,5,7H2,1-2H3,(H,12,13);1-3H2,(H,4,5,6);/q;-1;+1
InChIKeyFCMNAPDFKGBBFP-UHFFFAOYSA-N
XLogP-1.29
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 5-1.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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;3-but-2-enoyloxy-2-(but-2-enoyloxymethyl)propanoic acid;propane-1-sulfonic acid
CID 174919457
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
propane;propyl but-2-enoate;zirconium(4+)
CID 173037079
2-(aminooxymethyl)pentanoic acid
CID 105429041
but-2-enoyloxymethyl-diethyl-(4-sulfobutan-2-yl)azanium
CID 175314619
[3-[(Z)-but-2-enoyl]oxy-2-[[(Z)-but-2-enoyl]oxymethyl]propyl] (Z)-but-2-enoate
CID 101312278
2-(2-but-2-enoyloxyethyl)butanedioic acid
CID 141431183
formic acid;2-propylpentanoic acid
CID 87531584

Frequently Asked Questions

What is the IUPAC name of sodium;2-(but-2-enoyloxymethyl)pentanoic acid;propane-1-sulfonic acid?
The IUPAC name of sodium;2-(but-2-enoyloxymethyl)pentanoic acid;propane-1-sulfonic acid (CID 174802827) is sodium;2-(but-2-enoyloxymethyl)pentanoic acid;propane-1-sulfonic acid.
What is the SMILES notation for sodium;2-(but-2-enoyloxymethyl)pentanoic acid;propane-1-sulfonic acid?
The canonical SMILES for sodium;2-(but-2-enoyloxymethyl)pentanoic acid;propane-1-sulfonic acid is CC=CC(=O)OCC(CCC)C(=O)O.[CH2-]CCS(=O)(=O)O.[Na+].
What is the InChIKey of sodium;2-(but-2-enoyloxymethyl)pentanoic acid;propane-1-sulfonic acid?
The InChIKey is FCMNAPDFKGBBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4.C3H7O3S.Na/c1-3-5-8(10(12)13)7-14-9(11)6-4-2;1-2-3-7(4,5)6;/h4,6,8H,3,5,7H2,1-2H3,(H,12,13);1-3H2,(H,4,5,6);/q;-1;+1.
What are the key properties of sodium;2-(but-2-enoyloxymethyl)pentanoic acid;propane-1-sulfonic acid?
sodium;2-(but-2-enoyloxymethyl)pentanoic acid;propane-1-sulfonic acid has a molecular weight of 346.38 g/mol, XLogP of -1.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-(but-2-enoyloxymethyl)pentanoic acid;propane-1-sulfonic acid is sourced from PubChem (CID 174802827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).