disodium;2,2-di(decanoyl)-3-sulfobutanedioate

C24H40Na2O9S — CID 141499559

IUPACdisodium;2,2-di(decanoyl)-3-sulfobutanedioate
SMILESCCCCCCCCCC(=O)C(C(=O)[O-])(C(=O)CCCCCCCCC)C(C(=O)[O-])S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/C24H42O9S.2Na/c1-3-5-7-9-11-13-15-17-19(25)24(23(29)30,21(22(27)28)34(31,32)33)20(26)18-16-14-12-10-8-6-4-2;;/h21H,3-18H2,1-2H3,(H,27,28)(H,29,30)(H,31,32,33);;/q;2*+1/p-2
InChIKeyDWPMSPUNVVWYMD-UHFFFAOYSA-L
MW550.62 g/mol
LogP-3.84
Rot. Bonds22

About disodium;2,2-di(decanoyl)-3-sulfobutanedioate

disodium;2,2-di(decanoyl)-3-sulfobutanedioate (PubChem CID 141499559) has the molecular formula C24H40Na2O9S and a molecular weight of 550.62 g/mol. Its IUPAC name is disodium;2,2-di(decanoyl)-3-sulfobutanedioate.

Molecular Properties

Compound Namedisodium;2,2-di(decanoyl)-3-sulfobutanedioate
PubChem CID141499559
Molecular FormulaC24H40Na2O9S
Molecular Weight550.62 g/mol
Exact Mass550.22
IUPAC Namedisodium;2,2-di(decanoyl)-3-sulfobutanedioate
SMILESCCCCCCCCCC(=O)C(C(=O)[O-])(C(=O)CCCCCCCCC)C(C(=O)[O-])S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/C24H42O9S.2Na/c1-3-5-7-9-11-13-15-17-19(25)24(23(29)30,21(22(27)28)34(31,32)33)20(26)18-16-14-12-10-8-6-4-2;;/h21H,3-18H2,1-2H3,(H,27,28)(H,29,30)(H,31,32,33);;/q;2*+1/p-2
InChIKeyDWPMSPUNVVWYMD-UHFFFAOYSA-L
XLogP-3.84
TPSA168.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.62
LogP ≤ 5-3.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of disodium;2,2-di(decanoyl)-3-sulfobutanedioate?
The IUPAC name of disodium;2,2-di(decanoyl)-3-sulfobutanedioate (CID 141499559) is disodium;2,2-di(decanoyl)-3-sulfobutanedioate.
What is the SMILES notation for disodium;2,2-di(decanoyl)-3-sulfobutanedioate?
The canonical SMILES for disodium;2,2-di(decanoyl)-3-sulfobutanedioate is CCCCCCCCCC(=O)C(C(=O)[O-])(C(=O)CCCCCCCCC)C(C(=O)[O-])S(=O)(=O)O.[Na+].[Na+].
What is the InChIKey of disodium;2,2-di(decanoyl)-3-sulfobutanedioate?
The InChIKey is DWPMSPUNVVWYMD-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H42O9S.2Na/c1-3-5-7-9-11-13-15-17-19(25)24(23(29)30,21(22(27)28)34(31,32)33)20(26)18-16-14-12-10-8-6-4-2;;/h21H,3-18H2,1-2H3,(H,27,28)(H,29,30)(H,31,32,33);;/q;2*+1/p-2.
What are the key properties of disodium;2,2-di(decanoyl)-3-sulfobutanedioate?
disodium;2,2-di(decanoyl)-3-sulfobutanedioate has a molecular weight of 550.62 g/mol, XLogP of -3.84, 22 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2,2-di(decanoyl)-3-sulfobutanedioate is sourced from PubChem (CID 141499559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).