potassium 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate

C20H37KO7S — CID 23675755

IUPACpotassium 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate
SMILESCCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].[K+]
InChIInChI=1S/C20H38O7S.K/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h16-18H,5-15H2,1-4H3,(H,23,24,25);/q;+1/p-1
InChIKeyCACRHRQTJDKAPJ-UHFFFAOYSA-M
MW460.67 g/mol
LogP0.81
Rot. Bonds16

About potassium 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate

potassium 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate (PubChem CID 23675755) has the molecular formula C20H37KO7S and a molecular weight of 460.67 g/mol. Its IUPAC name is potassium 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate.

Molecular Properties

Compound Namepotassium 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate
PubChem CID23675755
Molecular FormulaC20H37KO7S
Molecular Weight460.67 g/mol
Exact Mass460.19
IUPAC Namepotassium 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate
SMILESCCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].[K+]
InChIInChI=1S/C20H38O7S.K/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h16-18H,5-15H2,1-4H3,(H,23,24,25);/q;+1/p-1
InChIKeyCACRHRQTJDKAPJ-UHFFFAOYSA-M
XLogP0.81
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.67
LogP ≤ 50.81
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 potassium 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate?
The IUPAC name of potassium 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate (CID 23675755) is potassium 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate.
What is the SMILES notation for potassium 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate?
The canonical SMILES for potassium 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate is CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].[K+].
What is the InChIKey of potassium 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate?
The InChIKey is CACRHRQTJDKAPJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H38O7S.K/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h16-18H,5-15H2,1-4H3,(H,23,24,25);/q;+1/p-1.
What are the key properties of potassium 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate?
potassium 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate has a molecular weight of 460.67 g/mol, XLogP of 0.81, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate is sourced from PubChem (CID 23675755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).