sodium 1-tridecanoyloxyethanesulfonate

C15H29NaO5S — CID 159250596

IUPACsodium 1-tridecanoyloxyethanesulfonate
SMILESCCCCCCCCCCCCC(=O)OC(C)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C15H30O5S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-15(16)20-14(2)21(17,18)19;/h14H,3-13H2,1-2H3,(H,17,18,19);/q;+1/p-1
InChIKeyKVGBJGTWLHRQLR-UHFFFAOYSA-M
MW344.45 g/mol
LogP0.74
Rot. Bonds13

About sodium 1-tridecanoyloxyethanesulfonate

sodium 1-tridecanoyloxyethanesulfonate (PubChem CID 159250596) has the molecular formula C15H29NaO5S and a molecular weight of 344.45 g/mol. Its IUPAC name is sodium 1-tridecanoyloxyethanesulfonate.

Molecular Properties

Compound Namesodium 1-tridecanoyloxyethanesulfonate
PubChem CID159250596
Molecular FormulaC15H29NaO5S
Molecular Weight344.45 g/mol
Exact Mass344.16
IUPAC Namesodium 1-tridecanoyloxyethanesulfonate
SMILESCCCCCCCCCCCCC(=O)OC(C)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C15H30O5S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-15(16)20-14(2)21(17,18)19;/h14H,3-13H2,1-2H3,(H,17,18,19);/q;+1/p-1
InChIKeyKVGBJGTWLHRQLR-UHFFFAOYSA-M
XLogP0.74
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze sodium 1-tridecanoyloxyethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

disodium;hexadecanoyl hexadecanoate;sulfate
CID 175257807
3-nonanoyloxybutan-2-yl nonanoate
CID 3050129
propan-2-yl undecanoate
CID 3016538
1-hydroxyethyl hexadecanoate
CID 87454687
propan-2-yl dodecanoate;titanium(2+)
CID 18314327
1-hydroxyethyl decanoate
CID 176884014
1-acetyloxyethyl hexadecanoate
CID 165389523
sodium 2-(2-henicosanoyloxypropoxy)ethoxymethanesulfonate
CID 20615672
4-hexadecanoyloxypentan-2-yl octadecanoate
CID 86056824
1-aminoethyl decanoate
CID 87547112
[(2S)-3-methylbutan-2-yl] octanoate
CID 118411407
3-methylbutan-2-yl icosanoate
CID 58052123

Frequently Asked Questions

What is the IUPAC name of sodium 1-tridecanoyloxyethanesulfonate?
The IUPAC name of sodium 1-tridecanoyloxyethanesulfonate (CID 159250596) is sodium 1-tridecanoyloxyethanesulfonate.
What is the SMILES notation for sodium 1-tridecanoyloxyethanesulfonate?
The canonical SMILES for sodium 1-tridecanoyloxyethanesulfonate is CCCCCCCCCCCCC(=O)OC(C)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1-tridecanoyloxyethanesulfonate?
The InChIKey is KVGBJGTWLHRQLR-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H30O5S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-15(16)20-14(2)21(17,18)19;/h14H,3-13H2,1-2H3,(H,17,18,19);/q;+1/p-1.
What are the key properties of sodium 1-tridecanoyloxyethanesulfonate?
sodium 1-tridecanoyloxyethanesulfonate has a molecular weight of 344.45 g/mol, XLogP of 0.74, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-tridecanoyloxyethanesulfonate is sourced from PubChem (CID 159250596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).