sodium 10-(2-methoxyethoxy)-10-oxodecane-2-sulfonate

C13H25NaO6S — CID 140708835

IUPACsodium 10-(2-methoxyethoxy)-10-oxodecane-2-sulfonate
SMILESCOCCOC(=O)CCCCCCCC(C)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C13H26O6S.Na/c1-12(20(15,16)17)8-6-4-3-5-7-9-13(14)19-11-10-18-2;/h12H,3-11H2,1-2H3,(H,15,16,17);/q;+1/p-1
InChIKeyHBCNOTPSKKPWOI-UHFFFAOYSA-M
MW332.39 g/mol
LogP-1.16
Rot. Bonds12

About sodium 10-(2-methoxyethoxy)-10-oxodecane-2-sulfonate

sodium 10-(2-methoxyethoxy)-10-oxodecane-2-sulfonate (PubChem CID 140708835) has the molecular formula C13H25NaO6S and a molecular weight of 332.39 g/mol. Its IUPAC name is sodium 10-(2-methoxyethoxy)-10-oxodecane-2-sulfonate.

Molecular Properties

Compound Namesodium 10-(2-methoxyethoxy)-10-oxodecane-2-sulfonate
PubChem CID140708835
Molecular FormulaC13H25NaO6S
Molecular Weight332.39 g/mol
Exact Mass332.13
IUPAC Namesodium 10-(2-methoxyethoxy)-10-oxodecane-2-sulfonate
SMILESCOCCOC(=O)CCCCCCCC(C)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C13H26O6S.Na/c1-12(20(15,16)17)8-6-4-3-5-7-9-13(14)19-11-10-18-2;/h12H,3-11H2,1-2H3,(H,15,16,17);/q;+1/p-1
InChIKeyHBCNOTPSKKPWOI-UHFFFAOYSA-M
XLogP-1.16
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 5-1.16
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

sodium 12-(2-methoxyethoxy)-12-oxododecane-3-sulfonate
CID 140615216
2-methoxyethyl 5-methoxypentanoate
CID 58454735
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
2-methoxyethyl 18-hydroxyoctadecanoate
CID 54055898
2-methoxyethyl octanoate
CID 14009347
14-(2-methoxyethoxy)-14-oxotetradecanoic acid
CID 174560231
14-methylpentadecyl 13-methyltetradecanoate
CID 139914439
bis(10-methylundecyl) octanedioate
CID 121388088
14-methylpentadecyl 12-methyltridecanoate
CID 54008105
10-methylundecyl 9-methyldecanoate
CID 139914472
bis(6-methylheptyl) undecanedioate
CID 141305471
bis(13-methyltetradecyl) nonanedioate
CID 121387990

Frequently Asked Questions

What is the IUPAC name of sodium 10-(2-methoxyethoxy)-10-oxodecane-2-sulfonate?
The IUPAC name of sodium 10-(2-methoxyethoxy)-10-oxodecane-2-sulfonate (CID 140708835) is sodium 10-(2-methoxyethoxy)-10-oxodecane-2-sulfonate.
What is the SMILES notation for sodium 10-(2-methoxyethoxy)-10-oxodecane-2-sulfonate?
The canonical SMILES for sodium 10-(2-methoxyethoxy)-10-oxodecane-2-sulfonate is COCCOC(=O)CCCCCCCC(C)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 10-(2-methoxyethoxy)-10-oxodecane-2-sulfonate?
The InChIKey is HBCNOTPSKKPWOI-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H26O6S.Na/c1-12(20(15,16)17)8-6-4-3-5-7-9-13(14)19-11-10-18-2;/h12H,3-11H2,1-2H3,(H,15,16,17);/q;+1/p-1.
What are the key properties of sodium 10-(2-methoxyethoxy)-10-oxodecane-2-sulfonate?
sodium 10-(2-methoxyethoxy)-10-oxodecane-2-sulfonate has a molecular weight of 332.39 g/mol, XLogP of -1.16, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 10-(2-methoxyethoxy)-10-oxodecane-2-sulfonate is sourced from PubChem (CID 140708835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).