disodium;2-(2-ethylhexyl)-2-sulfobutanedioate

C12H20Na2O7S — CID 18672762

IUPACdisodium;2-(2-ethylhexyl)-2-sulfobutanedioate
SMILESCCCCC(CC)CC(CC(=O)[O-])(C(=O)[O-])S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/C12H22O7S.2Na/c1-3-5-6-9(4-2)7-12(11(15)16,8-10(13)14)20(17,18)19;;/h9H,3-8H2,1-2H3,(H,13,14)(H,15,16)(H,17,18,19);;/q;2*+1/p-2
InChIKeyHETXQHOFMGVMJT-UHFFFAOYSA-L
MW354.33 g/mol
LogP-6.88
Rot. Bonds10

About disodium;2-(2-ethylhexyl)-2-sulfobutanedioate

disodium;2-(2-ethylhexyl)-2-sulfobutanedioate (PubChem CID 18672762) has the molecular formula C12H20Na2O7S and a molecular weight of 354.33 g/mol. Its IUPAC name is disodium;2-(2-ethylhexyl)-2-sulfobutanedioate.

Molecular Properties

Compound Namedisodium;2-(2-ethylhexyl)-2-sulfobutanedioate
PubChem CID18672762
Molecular FormulaC12H20Na2O7S
Molecular Weight354.33 g/mol
Exact Mass354.07
IUPAC Namedisodium;2-(2-ethylhexyl)-2-sulfobutanedioate
SMILESCCCCC(CC)CC(CC(=O)[O-])(C(=O)[O-])S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/C12H22O7S.2Na/c1-3-5-6-9(4-2)7-12(11(15)16,8-10(13)14)20(17,18)19;;/h9H,3-8H2,1-2H3,(H,13,14)(H,15,16)(H,17,18,19);;/q;2*+1/p-2
InChIKeyHETXQHOFMGVMJT-UHFFFAOYSA-L
XLogP-6.88
TPSA134.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 5-6.88
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-(2-ethylhexyl)-2-sulfobutanedioate?
The IUPAC name of disodium;2-(2-ethylhexyl)-2-sulfobutanedioate (CID 18672762) is disodium;2-(2-ethylhexyl)-2-sulfobutanedioate.
What is the SMILES notation for disodium;2-(2-ethylhexyl)-2-sulfobutanedioate?
The canonical SMILES for disodium;2-(2-ethylhexyl)-2-sulfobutanedioate is CCCCC(CC)CC(CC(=O)[O-])(C(=O)[O-])S(=O)(=O)O.[Na+].[Na+].
What is the InChIKey of disodium;2-(2-ethylhexyl)-2-sulfobutanedioate?
The InChIKey is HETXQHOFMGVMJT-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H22O7S.2Na/c1-3-5-6-9(4-2)7-12(11(15)16,8-10(13)14)20(17,18)19;;/h9H,3-8H2,1-2H3,(H,13,14)(H,15,16)(H,17,18,19);;/q;2*+1/p-2.
What are the key properties of disodium;2-(2-ethylhexyl)-2-sulfobutanedioate?
disodium;2-(2-ethylhexyl)-2-sulfobutanedioate has a molecular weight of 354.33 g/mol, XLogP of -6.88, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-(2-ethylhexyl)-2-sulfobutanedioate is sourced from PubChem (CID 18672762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).