sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;bis(2-ethylhexyl) decanedioate

C46H87NaO11S — CID 88821402

IUPACsodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;bis(2-ethylhexyl) decanedioate
SMILESCCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].CCCCC(CC)COC(=O)CCCCCCCCC(=O)OCC(CC)CCCC.[Na+]
InChIInChI=1S/C26H50O4.C20H38O7S.Na/c1-5-9-17-23(7-3)21-29-25(27)19-15-13-11-12-14-16-20-26(28)30-22-24(8-4)18-10-6-2;1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h23-24H,5-22H2,1-4H3;16-18H,5-15H2,1-4H3,(H,23,24,25);/q;;+1/p-1
InChIKeyTYYFCWRKWFGINQ-UHFFFAOYSA-M
MW871.25 g/mol
LogP8.44
Rot. Bonds37

About sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;bis(2-ethylhexyl) decanedioate

sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;bis(2-ethylhexyl) decanedioate (PubChem CID 88821402) has the molecular formula C46H87NaO11S and a molecular weight of 871.25 g/mol. Its IUPAC name is sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;bis(2-ethylhexyl) decanedioate.

Molecular Properties

Compound Namesodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;bis(2-ethylhexyl) decanedioate
PubChem CID88821402
Molecular FormulaC46H87NaO11S
Molecular Weight871.25 g/mol
Exact Mass870.59
IUPAC Namesodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;bis(2-ethylhexyl) decanedioate
SMILESCCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].CCCCC(CC)COC(=O)CCCCCCCCC(=O)OCC(CC)CCCC.[Na+]
InChIInChI=1S/C26H50O4.C20H38O7S.Na/c1-5-9-17-23(7-3)21-29-25(27)19-15-13-11-12-14-16-20-26(28)30-22-24(8-4)18-10-6-2;1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h23-24H,5-22H2,1-4H3;16-18H,5-15H2,1-4H3,(H,23,24,25);/q;;+1/p-1
InChIKeyTYYFCWRKWFGINQ-UHFFFAOYSA-M
XLogP8.44
TPSA162.40 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds37
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500871.25
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;methanamine
CID 87390013
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;pentane
CID 155234916
sodium;zinc;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;sulfate
CID 173448857
sodium 4-(2-ethylhexoxy)-1-(2-ethylpentoxy)-1,4-dioxobutane-2-sulfonate
CID 58711088
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;ethanol
CID 87686282
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;ethene
CID 173092441
azanium 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate
CID 3015509
sodium;azane;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;butane;hydrochloride
CID 173083193
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;chromium(3+);phosphate
CID 173015726
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;phosphoric acid
CID 23689383
sodium 1-(2-ethylhexoxy)-4-hexoxy-1,4-dioxobutane-2-sulfonate
CID 23668662
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;2,3-dimethylnonadecane
CID 89439303

Frequently Asked Questions

What is the IUPAC name of sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;bis(2-ethylhexyl) decanedioate?
The IUPAC name of sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;bis(2-ethylhexyl) decanedioate (CID 88821402) is sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;bis(2-ethylhexyl) decanedioate.
What is the SMILES notation for sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;bis(2-ethylhexyl) decanedioate?
The canonical SMILES for sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;bis(2-ethylhexyl) decanedioate is CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].CCCCC(CC)COC(=O)CCCCCCCCC(=O)OCC(CC)CCCC.[Na+].
What is the InChIKey of sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;bis(2-ethylhexyl) decanedioate?
The InChIKey is TYYFCWRKWFGINQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H50O4.C20H38O7S.Na/c1-5-9-17-23(7-3)21-29-25(27)19-15-13-11-12-14-16-20-26(28)30-22-24(8-4)18-10-6-2;1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h23-24H,5-22H2,1-4H3;16-18H,5-15H2,1-4H3,(H,23,24,25);/q;;+1/p-1.
What are the key properties of sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;bis(2-ethylhexyl) decanedioate?
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;bis(2-ethylhexyl) decanedioate has a molecular weight of 871.25 g/mol, XLogP of 8.44, 37 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;bis(2-ethylhexyl) decanedioate is sourced from PubChem (CID 88821402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).