sodium 5,12-diethyl-7,10-dioxohexadecane-8-sulfonate

C20H37NaO5S — CID 88512777

IUPACsodium 5,12-diethyl-7,10-dioxohexadecane-8-sulfonate
SMILESCCCCC(CC)CC(=O)CC(C(=O)CC(CC)CCCC)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C20H38O5S.Na/c1-5-9-11-16(7-3)13-18(21)15-20(26(23,24)25)19(22)14-17(8-4)12-10-6-2;/h16-17,20H,5-15H2,1-4H3,(H,23,24,25);/q;+1/p-1
InChIKeyJVEREVZTPUUPRF-UHFFFAOYSA-M
MW412.57 g/mol
LogP1.65
Rot. Bonds16

About sodium 5,12-diethyl-7,10-dioxohexadecane-8-sulfonate

sodium 5,12-diethyl-7,10-dioxohexadecane-8-sulfonate (PubChem CID 88512777) has the molecular formula C20H37NaO5S and a molecular weight of 412.57 g/mol. Its IUPAC name is sodium 5,12-diethyl-7,10-dioxohexadecane-8-sulfonate.

Molecular Properties

Compound Namesodium 5,12-diethyl-7,10-dioxohexadecane-8-sulfonate
PubChem CID88512777
Molecular FormulaC20H37NaO5S
Molecular Weight412.57 g/mol
Exact Mass412.23
IUPAC Namesodium 5,12-diethyl-7,10-dioxohexadecane-8-sulfonate
SMILESCCCCC(CC)CC(=O)CC(C(=O)CC(CC)CCCC)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C20H38O5S.Na/c1-5-9-11-16(7-3)13-18(21)15-20(26(23,24)25)19(22)14-17(8-4)12-10-6-2;/h16-17,20H,5-15H2,1-4H3,(H,23,24,25);/q;+1/p-1
InChIKeyJVEREVZTPUUPRF-UHFFFAOYSA-M
XLogP1.65
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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
sodium;azane;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;butane;hydrochloride
CID 173083193
disilver;4-(2-ethylhexoxy)-4-oxo-2-sulfonatobutanoate
CID 11124216
sodium;2-ethylhexan-1-ol;sulfate
CID 20976016
azanium 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate
CID 3015509
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

Frequently Asked Questions

What is the IUPAC name of sodium 5,12-diethyl-7,10-dioxohexadecane-8-sulfonate?
The IUPAC name of sodium 5,12-diethyl-7,10-dioxohexadecane-8-sulfonate (CID 88512777) is sodium 5,12-diethyl-7,10-dioxohexadecane-8-sulfonate.
What is the SMILES notation for sodium 5,12-diethyl-7,10-dioxohexadecane-8-sulfonate?
The canonical SMILES for sodium 5,12-diethyl-7,10-dioxohexadecane-8-sulfonate is CCCCC(CC)CC(=O)CC(C(=O)CC(CC)CCCC)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 5,12-diethyl-7,10-dioxohexadecane-8-sulfonate?
The InChIKey is JVEREVZTPUUPRF-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H38O5S.Na/c1-5-9-11-16(7-3)13-18(21)15-20(26(23,24)25)19(22)14-17(8-4)12-10-6-2;/h16-17,20H,5-15H2,1-4H3,(H,23,24,25);/q;+1/p-1.
What are the key properties of sodium 5,12-diethyl-7,10-dioxohexadecane-8-sulfonate?
sodium 5,12-diethyl-7,10-dioxohexadecane-8-sulfonate has a molecular weight of 412.57 g/mol, XLogP of 1.65, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5,12-diethyl-7,10-dioxohexadecane-8-sulfonate is sourced from PubChem (CID 88512777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).