4-(2-ethylhexoxy)-4-oxo-2-sulfobutanoic acid

C12H22O7S — CID 11124217

IUPAC4-(2-ethylhexoxy)-4-oxo-2-sulfobutanoic acid
SMILESCCCCC(CC)COC(=O)CC(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C12H22O7S/c1-3-5-6-9(4-2)8-19-11(13)7-10(12(14)15)20(16,17)18/h9-10H,3-8H2,1-2H3,(H,14,15)(H,16,17,18)
InChIKeyAXLQWJSLGDHUEJ-UHFFFAOYSA-N
MW310.37 g/mol
LogP1.48
Rot. Bonds10

About 4-(2-ethylhexoxy)-4-oxo-2-sulfobutanoic acid

4-(2-ethylhexoxy)-4-oxo-2-sulfobutanoic acid (PubChem CID 11124217) has the molecular formula C12H22O7S and a molecular weight of 310.37 g/mol. Its IUPAC name is 4-(2-ethylhexoxy)-4-oxo-2-sulfobutanoic acid.

Molecular Properties

Compound Name4-(2-ethylhexoxy)-4-oxo-2-sulfobutanoic acid
PubChem CID11124217
Molecular FormulaC12H22O7S
Molecular Weight310.37 g/mol
Exact Mass310.11
IUPAC Name4-(2-ethylhexoxy)-4-oxo-2-sulfobutanoic acid
SMILESCCCCC(CC)COC(=O)CC(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C12H22O7S/c1-3-5-6-9(4-2)8-19-11(13)7-10(12(14)15)20(16,17)18/h9-10H,3-8H2,1-2H3,(H,14,15)(H,16,17,18)
InChIKeyAXLQWJSLGDHUEJ-UHFFFAOYSA-N
XLogP1.48
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-(2-ethylhexoxy)-4-oxo-2-sulfobutanoic acid?
The IUPAC name of 4-(2-ethylhexoxy)-4-oxo-2-sulfobutanoic acid (CID 11124217) is 4-(2-ethylhexoxy)-4-oxo-2-sulfobutanoic acid.
What is the SMILES notation for 4-(2-ethylhexoxy)-4-oxo-2-sulfobutanoic acid?
The canonical SMILES for 4-(2-ethylhexoxy)-4-oxo-2-sulfobutanoic acid is CCCCC(CC)COC(=O)CC(C(=O)O)S(=O)(=O)O.
What is the InChIKey of 4-(2-ethylhexoxy)-4-oxo-2-sulfobutanoic acid?
The InChIKey is AXLQWJSLGDHUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O7S/c1-3-5-6-9(4-2)8-19-11(13)7-10(12(14)15)20(16,17)18/h9-10H,3-8H2,1-2H3,(H,14,15)(H,16,17,18).
What are the key properties of 4-(2-ethylhexoxy)-4-oxo-2-sulfobutanoic acid?
4-(2-ethylhexoxy)-4-oxo-2-sulfobutanoic acid has a molecular weight of 310.37 g/mol, XLogP of 1.48, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylhexoxy)-4-oxo-2-sulfobutanoic acid is sourced from PubChem (CID 11124217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).