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

C20H37O7S- — CID 3968000

IUPAC1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate
SMILESCCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-]
InChIInChI=1S/C20H38O7S/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)/p-1
InChIKeyHNSDLXPSAYFUHK-UHFFFAOYSA-M
MW421.58 g/mol
LogP3.81
Rot. Bonds16

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

1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate (PubChem CID 3968000) has the molecular formula C20H37O7S- and a molecular weight of 421.58 g/mol. Its IUPAC name is 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate.

Molecular Properties

Compound Name1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate
PubChem CID3968000
Molecular FormulaC20H37O7S-
Molecular Weight421.58 g/mol
Exact Mass421.23
IUPAC Name1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate
SMILESCCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-]
InChIInChI=1S/C20H38O7S/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)/p-1
InChIKeyHNSDLXPSAYFUHK-UHFFFAOYSA-M
XLogP3.81
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.58
LogP ≤ 53.81
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 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate?
The IUPAC name of 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate (CID 3968000) is 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate.
What is the SMILES notation for 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate?
The canonical SMILES for 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-].
What is the InChIKey of 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate?
The InChIKey is HNSDLXPSAYFUHK-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H38O7S/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)/p-1.
What are the key properties of 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate?
1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate has a molecular weight of 421.58 g/mol, XLogP of 3.81, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate is sourced from PubChem (CID 3968000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).