disodium;2-(6-ethyloctan-3-yl)-2-sulfobutanedioate

C14H24Na2O7S — CID 126572414

IUPACdisodium;2-(6-ethyloctan-3-yl)-2-sulfobutanedioate
SMILESCCC(CC)CCC(CC)C(CC(=O)[O-])(C(=O)[O-])S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/C14H26O7S.2Na/c1-4-10(5-2)7-8-11(6-3)14(13(17)18,9-12(15)16)22(19,20)21;;/h10-11H,4-9H2,1-3H3,(H,15,16)(H,17,18)(H,19,20,21);;/q;2*+1/p-2
InChIKeyHHLZMIKLKBTDKP-UHFFFAOYSA-L
MW382.39 g/mol
LogP-6.25
Rot. Bonds11

About disodium;2-(6-ethyloctan-3-yl)-2-sulfobutanedioate

disodium;2-(6-ethyloctan-3-yl)-2-sulfobutanedioate (PubChem CID 126572414) has the molecular formula C14H24Na2O7S and a molecular weight of 382.39 g/mol. Its IUPAC name is disodium;2-(6-ethyloctan-3-yl)-2-sulfobutanedioate.

Molecular Properties

Compound Namedisodium;2-(6-ethyloctan-3-yl)-2-sulfobutanedioate
PubChem CID126572414
Molecular FormulaC14H24Na2O7S
Molecular Weight382.39 g/mol
Exact Mass382.10
IUPAC Namedisodium;2-(6-ethyloctan-3-yl)-2-sulfobutanedioate
SMILESCCC(CC)CCC(CC)C(CC(=O)[O-])(C(=O)[O-])S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/C14H26O7S.2Na/c1-4-10(5-2)7-8-11(6-3)14(13(17)18,9-12(15)16)22(19,20)21;;/h10-11H,4-9H2,1-3H3,(H,15,16)(H,17,18)(H,19,20,21);;/q;2*+1/p-2
InChIKeyHHLZMIKLKBTDKP-UHFFFAOYSA-L
XLogP-6.25
TPSA134.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 5-6.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of disodium;2-(6-ethyloctan-3-yl)-2-sulfobutanedioate?
The IUPAC name of disodium;2-(6-ethyloctan-3-yl)-2-sulfobutanedioate (CID 126572414) is disodium;2-(6-ethyloctan-3-yl)-2-sulfobutanedioate.
What is the SMILES notation for disodium;2-(6-ethyloctan-3-yl)-2-sulfobutanedioate?
The canonical SMILES for disodium;2-(6-ethyloctan-3-yl)-2-sulfobutanedioate is CCC(CC)CCC(CC)C(CC(=O)[O-])(C(=O)[O-])S(=O)(=O)O.[Na+].[Na+].
What is the InChIKey of disodium;2-(6-ethyloctan-3-yl)-2-sulfobutanedioate?
The InChIKey is HHLZMIKLKBTDKP-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H26O7S.2Na/c1-4-10(5-2)7-8-11(6-3)14(13(17)18,9-12(15)16)22(19,20)21;;/h10-11H,4-9H2,1-3H3,(H,15,16)(H,17,18)(H,19,20,21);;/q;2*+1/p-2.
What are the key properties of disodium;2-(6-ethyloctan-3-yl)-2-sulfobutanedioate?
disodium;2-(6-ethyloctan-3-yl)-2-sulfobutanedioate has a molecular weight of 382.39 g/mol, XLogP of -6.25, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-(6-ethyloctan-3-yl)-2-sulfobutanedioate is sourced from PubChem (CID 126572414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).