sodium 4-(2-ethylhexoxy)-4-oxo-3-sulfobutanoate

C12H21NaO7S — CID 23681283

IUPACsodium 4-(2-ethylhexoxy)-4-oxo-3-sulfobutanoate
SMILESCCCCC(CC)COC(=O)C(CC(=O)[O-])S(=O)(=O)O.[Na+]
InChIInChI=1S/C12H22O7S.Na/c1-3-5-6-9(4-2)8-19-12(15)10(7-11(13)14)20(16,17)18;/h9-10H,3-8H2,1-2H3,(H,13,14)(H,16,17,18);/q;+1/p-1
InChIKeyZNOZEKFDBJRBMI-UHFFFAOYSA-M
MW332.35 g/mol
LogP-2.85
Rot. Bonds10

About sodium 4-(2-ethylhexoxy)-4-oxo-3-sulfobutanoate

sodium 4-(2-ethylhexoxy)-4-oxo-3-sulfobutanoate (PubChem CID 23681283) has the molecular formula C12H21NaO7S and a molecular weight of 332.35 g/mol. Its IUPAC name is sodium 4-(2-ethylhexoxy)-4-oxo-3-sulfobutanoate.

Molecular Properties

Compound Namesodium 4-(2-ethylhexoxy)-4-oxo-3-sulfobutanoate
PubChem CID23681283
Molecular FormulaC12H21NaO7S
Molecular Weight332.35 g/mol
Exact Mass332.09
IUPAC Namesodium 4-(2-ethylhexoxy)-4-oxo-3-sulfobutanoate
SMILESCCCCC(CC)COC(=O)C(CC(=O)[O-])S(=O)(=O)O.[Na+]
InChIInChI=1S/C12H22O7S.Na/c1-3-5-6-9(4-2)8-19-12(15)10(7-11(13)14)20(16,17)18;/h9-10H,3-8H2,1-2H3,(H,13,14)(H,16,17,18);/q;+1/p-1
InChIKeyZNOZEKFDBJRBMI-UHFFFAOYSA-M
XLogP-2.85
TPSA120.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 5-2.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze sodium 4-(2-ethylhexoxy)-4-oxo-3-sulfobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 4-(2-ethylhexoxy)-4-oxo-3-sulfobutanoate?
The IUPAC name of sodium 4-(2-ethylhexoxy)-4-oxo-3-sulfobutanoate (CID 23681283) is sodium 4-(2-ethylhexoxy)-4-oxo-3-sulfobutanoate.
What is the SMILES notation for sodium 4-(2-ethylhexoxy)-4-oxo-3-sulfobutanoate?
The canonical SMILES for sodium 4-(2-ethylhexoxy)-4-oxo-3-sulfobutanoate is CCCCC(CC)COC(=O)C(CC(=O)[O-])S(=O)(=O)O.[Na+].
What is the InChIKey of sodium 4-(2-ethylhexoxy)-4-oxo-3-sulfobutanoate?
The InChIKey is ZNOZEKFDBJRBMI-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H22O7S.Na/c1-3-5-6-9(4-2)8-19-12(15)10(7-11(13)14)20(16,17)18;/h9-10H,3-8H2,1-2H3,(H,13,14)(H,16,17,18);/q;+1/p-1.
What are the key properties of sodium 4-(2-ethylhexoxy)-4-oxo-3-sulfobutanoate?
sodium 4-(2-ethylhexoxy)-4-oxo-3-sulfobutanoate has a molecular weight of 332.35 g/mol, XLogP of -2.85, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(2-ethylhexoxy)-4-oxo-3-sulfobutanoate is sourced from PubChem (CID 23681283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).