sodium 12-(2-methoxyethoxy)-12-oxododecane-3-sulfonate

C15H29NaO6S — CID 140615216

IUPACsodium 12-(2-methoxyethoxy)-12-oxododecane-3-sulfonate
SMILESCCC(CCCCCCCCC(=O)OCCOC)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C15H30O6S.Na/c1-3-14(22(17,18)19)10-8-6-4-5-7-9-11-15(16)21-13-12-20-2;/h14H,3-13H2,1-2H3,(H,17,18,19);/q;+1/p-1
InChIKeyINDMMJJHSHJRJU-UHFFFAOYSA-M
MW360.45 g/mol
LogP-0.38
Rot. Bonds14

About sodium 12-(2-methoxyethoxy)-12-oxododecane-3-sulfonate

sodium 12-(2-methoxyethoxy)-12-oxododecane-3-sulfonate (PubChem CID 140615216) has the molecular formula C15H29NaO6S and a molecular weight of 360.45 g/mol. Its IUPAC name is sodium 12-(2-methoxyethoxy)-12-oxododecane-3-sulfonate.

Molecular Properties

Compound Namesodium 12-(2-methoxyethoxy)-12-oxododecane-3-sulfonate
PubChem CID140615216
Molecular FormulaC15H29NaO6S
Molecular Weight360.45 g/mol
Exact Mass360.16
IUPAC Namesodium 12-(2-methoxyethoxy)-12-oxododecane-3-sulfonate
SMILESCCC(CCCCCCCCC(=O)OCCOC)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C15H30O6S.Na/c1-3-14(22(17,18)19)10-8-6-4-5-7-9-11-15(16)21-13-12-20-2;/h14H,3-13H2,1-2H3,(H,17,18,19);/q;+1/p-1
InChIKeyINDMMJJHSHJRJU-UHFFFAOYSA-M
XLogP-0.38
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 5-0.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

pentasodium;methane;bis(12-(2-methoxyethoxy)-12-oxododecane-3-sulfonate);12-(2-methoxyethoxy)-12-oxododecane-4-sulfonate;bis(2-methoxyethyl decanoate);bis(sulfur trioxide)
CID 161040980
sodium 10-(2-methoxyethoxy)-10-oxodecane-2-sulfonate
CID 140708835
2-methoxyethyl octanoate
CID 14009347
2-methoxyethyl 5-methoxypentanoate
CID 58454735
10-O-(2-methoxyethyl) 1-O-octadecyl decanedioate
CID 91738078
sodium (1-butoxy-1-oxooctadecan-9-yl) sulfate
CID 23678412
2-methoxyethyl 18-hydroxyoctadecanoate
CID 54055898
14-(2-methoxyethoxy)-14-oxotetradecanoic acid
CID 174560231
2-(2-methoxyethoxy)ethyl dodecanoate
CID 10990309
2-(15-hydroxyoctadecanoyloxy)ethyl 15-hydroxyoctadecanoate
CID 166706766
sodium;2-dodecanoyloxyethyl octadecanoate;hydride
CID 174887882
1-O-hexyl 7-O-[3-(2-methoxyethyl)nonyl] heptanedioate
CID 91729098

Frequently Asked Questions

What is the IUPAC name of sodium 12-(2-methoxyethoxy)-12-oxododecane-3-sulfonate?
The IUPAC name of sodium 12-(2-methoxyethoxy)-12-oxododecane-3-sulfonate (CID 140615216) is sodium 12-(2-methoxyethoxy)-12-oxododecane-3-sulfonate.
What is the SMILES notation for sodium 12-(2-methoxyethoxy)-12-oxododecane-3-sulfonate?
The canonical SMILES for sodium 12-(2-methoxyethoxy)-12-oxododecane-3-sulfonate is CCC(CCCCCCCCC(=O)OCCOC)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 12-(2-methoxyethoxy)-12-oxododecane-3-sulfonate?
The InChIKey is INDMMJJHSHJRJU-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H30O6S.Na/c1-3-14(22(17,18)19)10-8-6-4-5-7-9-11-15(16)21-13-12-20-2;/h14H,3-13H2,1-2H3,(H,17,18,19);/q;+1/p-1.
What are the key properties of sodium 12-(2-methoxyethoxy)-12-oxododecane-3-sulfonate?
sodium 12-(2-methoxyethoxy)-12-oxododecane-3-sulfonate has a molecular weight of 360.45 g/mol, XLogP of -0.38, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 12-(2-methoxyethoxy)-12-oxododecane-3-sulfonate is sourced from PubChem (CID 140615216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).