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

C20H32Na2O9S — CID 171617879

IUPACdisodium;2,2-di(octanoyl)-3-sulfobutanedioate
SMILESCCCCCCCC(=O)C(C(=O)[O-])(C(=O)CCCCCCC)C(C(=O)[O-])S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/C20H34O9S.2Na/c1-3-5-7-9-11-13-15(21)20(19(25)26,17(18(23)24)30(27,28)29)16(22)14-12-10-8-6-4-2;;/h17H,3-14H2,1-2H3,(H,23,24)(H,25,26)(H,27,28,29);;/q;2*+1/p-2
InChIKeyQYJHHWTYRIRHGN-UHFFFAOYSA-L
MW494.51 g/mol
LogP-5.40
Rot. Bonds18

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

disodium;2,2-di(octanoyl)-3-sulfobutanedioate (PubChem CID 171617879) has the molecular formula C20H32Na2O9S and a molecular weight of 494.51 g/mol. Its IUPAC name is disodium;2,2-di(octanoyl)-3-sulfobutanedioate.

Molecular Properties

Compound Namedisodium;2,2-di(octanoyl)-3-sulfobutanedioate
PubChem CID171617879
Molecular FormulaC20H32Na2O9S
Molecular Weight494.51 g/mol
Exact Mass494.16
IUPAC Namedisodium;2,2-di(octanoyl)-3-sulfobutanedioate
SMILESCCCCCCCC(=O)C(C(=O)[O-])(C(=O)CCCCCCC)C(C(=O)[O-])S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/C20H34O9S.2Na/c1-3-5-7-9-11-13-15(21)20(19(25)26,17(18(23)24)30(27,28)29)16(22)14-12-10-8-6-4-2;;/h17H,3-14H2,1-2H3,(H,23,24)(H,25,26)(H,27,28,29);;/q;2*+1/p-2
InChIKeyQYJHHWTYRIRHGN-UHFFFAOYSA-L
XLogP-5.40
TPSA168.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.51
LogP ≤ 5-5.40
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(octanoyl)-3-sulfobutanedioate?
The IUPAC name of disodium;2,2-di(octanoyl)-3-sulfobutanedioate (CID 171617879) is disodium;2,2-di(octanoyl)-3-sulfobutanedioate.
What is the SMILES notation for disodium;2,2-di(octanoyl)-3-sulfobutanedioate?
The canonical SMILES for disodium;2,2-di(octanoyl)-3-sulfobutanedioate is CCCCCCCC(=O)C(C(=O)[O-])(C(=O)CCCCCCC)C(C(=O)[O-])S(=O)(=O)O.[Na+].[Na+].
What is the InChIKey of disodium;2,2-di(octanoyl)-3-sulfobutanedioate?
The InChIKey is QYJHHWTYRIRHGN-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H34O9S.2Na/c1-3-5-7-9-11-13-15(21)20(19(25)26,17(18(23)24)30(27,28)29)16(22)14-12-10-8-6-4-2;;/h17H,3-14H2,1-2H3,(H,23,24)(H,25,26)(H,27,28,29);;/q;2*+1/p-2.
What are the key properties of disodium;2,2-di(octanoyl)-3-sulfobutanedioate?
disodium;2,2-di(octanoyl)-3-sulfobutanedioate has a molecular weight of 494.51 g/mol, XLogP of -5.40, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2,2-di(octanoyl)-3-sulfobutanedioate is sourced from PubChem (CID 171617879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).