disodium;2-sulfo-2-tridecylbutanedioate

C17H30Na2O7S — CID 18000663

IUPACdisodium;2-sulfo-2-tridecylbutanedioate
SMILESCCCCCCCCCCCCCC(CC(=O)[O-])(C(=O)[O-])S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/C17H32O7S.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(16(20)21,14-15(18)19)25(22,23)24;;/h2-14H2,1H3,(H,18,19)(H,20,21)(H,22,23,24);;/q;2*+1/p-2
InChIKeyQIKBKLBUYNRIBS-UHFFFAOYSA-L
MW424.47 g/mol
LogP-4.79
Rot. Bonds16

About disodium;2-sulfo-2-tridecylbutanedioate

disodium;2-sulfo-2-tridecylbutanedioate (PubChem CID 18000663) has the molecular formula C17H30Na2O7S and a molecular weight of 424.47 g/mol. Its IUPAC name is disodium;2-sulfo-2-tridecylbutanedioate.

Molecular Properties

Compound Namedisodium;2-sulfo-2-tridecylbutanedioate
PubChem CID18000663
Molecular FormulaC17H30Na2O7S
Molecular Weight424.47 g/mol
Exact Mass424.15
IUPAC Namedisodium;2-sulfo-2-tridecylbutanedioate
SMILESCCCCCCCCCCCCCC(CC(=O)[O-])(C(=O)[O-])S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/C17H32O7S.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(16(20)21,14-15(18)19)25(22,23)24;;/h2-14H2,1H3,(H,18,19)(H,20,21)(H,22,23,24);;/q;2*+1/p-2
InChIKeyQIKBKLBUYNRIBS-UHFFFAOYSA-L
XLogP-4.79
TPSA134.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 5-4.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-sulfo-2-tridecylbutanedioate?
The IUPAC name of disodium;2-sulfo-2-tridecylbutanedioate (CID 18000663) is disodium;2-sulfo-2-tridecylbutanedioate.
What is the SMILES notation for disodium;2-sulfo-2-tridecylbutanedioate?
The canonical SMILES for disodium;2-sulfo-2-tridecylbutanedioate is CCCCCCCCCCCCCC(CC(=O)[O-])(C(=O)[O-])S(=O)(=O)O.[Na+].[Na+].
What is the InChIKey of disodium;2-sulfo-2-tridecylbutanedioate?
The InChIKey is QIKBKLBUYNRIBS-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H32O7S.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(16(20)21,14-15(18)19)25(22,23)24;;/h2-14H2,1H3,(H,18,19)(H,20,21)(H,22,23,24);;/q;2*+1/p-2.
What are the key properties of disodium;2-sulfo-2-tridecylbutanedioate?
disodium;2-sulfo-2-tridecylbutanedioate has a molecular weight of 424.47 g/mol, XLogP of -4.79, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-sulfo-2-tridecylbutanedioate is sourced from PubChem (CID 18000663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).