sodium 4-(2-ethylhexoxy)-1-methoxy-1,4-dioxobutane-2-sulfonate

C13H23NaO7S — CID 23674865

IUPACsodium 4-(2-ethylhexoxy)-1-methoxy-1,4-dioxobutane-2-sulfonate
SMILESCCCCC(CC)COC(=O)CC(C(=O)OC)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C13H24O7S.Na/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);/q;+1/p-1
InChIKeyYWQNWCDUGLDPHJ-UHFFFAOYSA-M
MW346.38 g/mol
LogP-1.77
Rot. Bonds10

About sodium 4-(2-ethylhexoxy)-1-methoxy-1,4-dioxobutane-2-sulfonate

sodium 4-(2-ethylhexoxy)-1-methoxy-1,4-dioxobutane-2-sulfonate (PubChem CID 23674865) has the molecular formula C13H23NaO7S and a molecular weight of 346.38 g/mol. Its IUPAC name is sodium 4-(2-ethylhexoxy)-1-methoxy-1,4-dioxobutane-2-sulfonate.

Molecular Properties

Compound Namesodium 4-(2-ethylhexoxy)-1-methoxy-1,4-dioxobutane-2-sulfonate
PubChem CID23674865
Molecular FormulaC13H23NaO7S
Molecular Weight346.38 g/mol
Exact Mass346.11
IUPAC Namesodium 4-(2-ethylhexoxy)-1-methoxy-1,4-dioxobutane-2-sulfonate
SMILESCCCCC(CC)COC(=O)CC(C(=O)OC)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C13H24O7S.Na/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);/q;+1/p-1
InChIKeyYWQNWCDUGLDPHJ-UHFFFAOYSA-M
XLogP-1.77
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 5-1.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 sodium 4-(2-ethylhexoxy)-1-methoxy-1,4-dioxobutane-2-sulfonate?
The IUPAC name of sodium 4-(2-ethylhexoxy)-1-methoxy-1,4-dioxobutane-2-sulfonate (CID 23674865) is sodium 4-(2-ethylhexoxy)-1-methoxy-1,4-dioxobutane-2-sulfonate.
What is the SMILES notation for sodium 4-(2-ethylhexoxy)-1-methoxy-1,4-dioxobutane-2-sulfonate?
The canonical SMILES for sodium 4-(2-ethylhexoxy)-1-methoxy-1,4-dioxobutane-2-sulfonate is CCCCC(CC)COC(=O)CC(C(=O)OC)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 4-(2-ethylhexoxy)-1-methoxy-1,4-dioxobutane-2-sulfonate?
The InChIKey is YWQNWCDUGLDPHJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H24O7S.Na/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);/q;+1/p-1.
What are the key properties of sodium 4-(2-ethylhexoxy)-1-methoxy-1,4-dioxobutane-2-sulfonate?
sodium 4-(2-ethylhexoxy)-1-methoxy-1,4-dioxobutane-2-sulfonate has a molecular weight of 346.38 g/mol, XLogP of -1.77, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(2-ethylhexoxy)-1-methoxy-1,4-dioxobutane-2-sulfonate is sourced from PubChem (CID 23674865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).