4-(2-ethylhexoxy)-1-methoxy-1,4-dioxobutane-2-sulfonic acid

C13H24O7S — CID 10991606

IUPAC4-(2-ethylhexoxy)-1-methoxy-1,4-dioxobutane-2-sulfonic acid
SMILESCCCCC(CC)COC(=O)CC(C(=O)OC)S(=O)(=O)O
InChIInChI=1S/C13H24O7S/c1-4-6-7-10(5-2)9-20-12(14)8-11(13(15)19-3)21(16,17)18/h10-11H,4-9H2,1-3H3,(H,16,17,18)
InChIKeyAUWKMXONZGDPGX-UHFFFAOYSA-N
MW324.40 g/mol
LogP1.57
Rot. Bonds10

About 4-(2-ethylhexoxy)-1-methoxy-1,4-dioxobutane-2-sulfonic acid

4-(2-ethylhexoxy)-1-methoxy-1,4-dioxobutane-2-sulfonic acid (PubChem CID 10991606) has the molecular formula C13H24O7S and a molecular weight of 324.40 g/mol. Its IUPAC name is 4-(2-ethylhexoxy)-1-methoxy-1,4-dioxobutane-2-sulfonic acid.

Molecular Properties

Compound Name4-(2-ethylhexoxy)-1-methoxy-1,4-dioxobutane-2-sulfonic acid
PubChem CID10991606
Molecular FormulaC13H24O7S
Molecular Weight324.40 g/mol
Exact Mass324.12
IUPAC Name4-(2-ethylhexoxy)-1-methoxy-1,4-dioxobutane-2-sulfonic acid
SMILESCCCCC(CC)COC(=O)CC(C(=O)OC)S(=O)(=O)O
InChIInChI=1S/C13H24O7S/c1-4-6-7-10(5-2)9-20-12(14)8-11(13(15)19-3)21(16,17)18/h10-11H,4-9H2,1-3H3,(H,16,17,18)
InChIKeyAUWKMXONZGDPGX-UHFFFAOYSA-N
XLogP1.57
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 51.57
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 4-(2-ethylhexoxy)-1-methoxy-1,4-dioxobutane-2-sulfonic acid?
The IUPAC name of 4-(2-ethylhexoxy)-1-methoxy-1,4-dioxobutane-2-sulfonic acid (CID 10991606) is 4-(2-ethylhexoxy)-1-methoxy-1,4-dioxobutane-2-sulfonic acid.
What is the SMILES notation for 4-(2-ethylhexoxy)-1-methoxy-1,4-dioxobutane-2-sulfonic acid?
The canonical SMILES for 4-(2-ethylhexoxy)-1-methoxy-1,4-dioxobutane-2-sulfonic acid is CCCCC(CC)COC(=O)CC(C(=O)OC)S(=O)(=O)O.
What is the InChIKey of 4-(2-ethylhexoxy)-1-methoxy-1,4-dioxobutane-2-sulfonic acid?
The InChIKey is AUWKMXONZGDPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O7S/c1-4-6-7-10(5-2)9-20-12(14)8-11(13(15)19-3)21(16,17)18/h10-11H,4-9H2,1-3H3,(H,16,17,18).
What are the key properties of 4-(2-ethylhexoxy)-1-methoxy-1,4-dioxobutane-2-sulfonic acid?
4-(2-ethylhexoxy)-1-methoxy-1,4-dioxobutane-2-sulfonic acid has a molecular weight of 324.40 g/mol, XLogP of 1.57, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylhexoxy)-1-methoxy-1,4-dioxobutane-2-sulfonic acid is sourced from PubChem (CID 10991606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).