sodium 1-ethoxy-3-ethoxycarbonyl-1-oxononane-3-sulfonate

C14H25NaO7S — CID 23682202

IUPACsodium 1-ethoxy-3-ethoxycarbonyl-1-oxononane-3-sulfonate
SMILESCCCCCCC(CC(=O)OCC)(C(=O)OCC)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C14H26O7S.Na/c1-4-7-8-9-10-14(22(17,18)19,13(16)21-6-3)11-12(15)20-5-2;/h4-11H2,1-3H3,(H,17,18,19);/q;+1/p-1
InChIKeyYOZRXSUEBPNTOU-UHFFFAOYSA-M
MW360.40 g/mol
LogP-1.24
Rot. Bonds11

About sodium 1-ethoxy-3-ethoxycarbonyl-1-oxononane-3-sulfonate

sodium 1-ethoxy-3-ethoxycarbonyl-1-oxononane-3-sulfonate (PubChem CID 23682202) has the molecular formula C14H25NaO7S and a molecular weight of 360.40 g/mol. Its IUPAC name is sodium 1-ethoxy-3-ethoxycarbonyl-1-oxononane-3-sulfonate.

Molecular Properties

Compound Namesodium 1-ethoxy-3-ethoxycarbonyl-1-oxononane-3-sulfonate
PubChem CID23682202
Molecular FormulaC14H25NaO7S
Molecular Weight360.40 g/mol
Exact Mass360.12
IUPAC Namesodium 1-ethoxy-3-ethoxycarbonyl-1-oxononane-3-sulfonate
SMILESCCCCCCC(CC(=O)OCC)(C(=O)OCC)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C14H26O7S.Na/c1-4-7-8-9-10-14(22(17,18)19,13(16)21-6-3)11-12(15)20-5-2;/h4-11H2,1-3H3,(H,17,18,19);/q;+1/p-1
InChIKeyYOZRXSUEBPNTOU-UHFFFAOYSA-M
XLogP-1.24
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 5-1.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Butanedioic acid, 2-sulfo-, 1,4-diisodecyl ester, sodium salt (1:1)
CID 23688938
Disodium 2-sulfo-2-tridecylbutanedioate
CID 18000663
Disodium 4-[(8-methylnonyl)oxy]-4-oxo-2-sulfonatobutanoate
CID 15748521
Sodium 1,4-diisotridecyl sulphonatosuccinate
CID 23662620
Sodium 1,4-bis-2-ethylhexylsulfosuccinate
CID 126572414
4-(2-Ethylheptoxy)-1-(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate
CID 24871326
Diethyl hexylsulphosuccinate
CID 18185411
Disodium;2-(2-ethylhexyl)-2-sulfobutanedioate
CID 18672762
Sodium octylsulphosuccinate
CID 19936312
Disodium stearyl sulfosuccinate
CID 21889171
Hexylsulphosuccinate sodium
CID 87459595
Sodium ethylhexyl-sulfosuccinate
CID 88739812

Frequently Asked Questions

What is the IUPAC name of sodium 1-ethoxy-3-ethoxycarbonyl-1-oxononane-3-sulfonate?
The IUPAC name of sodium 1-ethoxy-3-ethoxycarbonyl-1-oxononane-3-sulfonate (CID 23682202) is sodium 1-ethoxy-3-ethoxycarbonyl-1-oxononane-3-sulfonate.
What is the SMILES notation for sodium 1-ethoxy-3-ethoxycarbonyl-1-oxononane-3-sulfonate?
The canonical SMILES for sodium 1-ethoxy-3-ethoxycarbonyl-1-oxononane-3-sulfonate is CCCCCCC(CC(=O)OCC)(C(=O)OCC)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1-ethoxy-3-ethoxycarbonyl-1-oxononane-3-sulfonate?
The InChIKey is YOZRXSUEBPNTOU-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H26O7S.Na/c1-4-7-8-9-10-14(22(17,18)19,13(16)21-6-3)11-12(15)20-5-2;/h4-11H2,1-3H3,(H,17,18,19);/q;+1/p-1.
What are the key properties of sodium 1-ethoxy-3-ethoxycarbonyl-1-oxononane-3-sulfonate?
sodium 1-ethoxy-3-ethoxycarbonyl-1-oxononane-3-sulfonate has a molecular weight of 360.40 g/mol, XLogP of -1.24, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-ethoxy-3-ethoxycarbonyl-1-oxononane-3-sulfonate is sourced from PubChem (CID 23682202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).