Methyl alpha-sulfolaurate sodium salt

C13H26NaO5S — CID 87064044

IUPAC—
SMILESCCCCCCCCCCC(C(=O)OC)S(=O)(=O)O.[Na]
InChIInChI=1S/C13H26O5S.Na/c1-3-4-5-6-7-8-9-10-11-12(13(14)18-2)19(15,16)17;/h12H,3-11H2,1-2H3,(H,15,16,17);
InChIKeyQJNQZLCZCZEFAW-UHFFFAOYSA-N
MW317.40 g/mol
LogP2.57
Rot. Bonds11

About Methyl alpha-sulfolaurate sodium salt

Methyl alpha-sulfolaurate sodium salt (PubChem CID 87064044) has the molecular formula C13H26NaO5S and a molecular weight of 317.40 g/mol.

Molecular Properties

Compound NameMethyl alpha-sulfolaurate sodium salt
PubChem CID87064044
Molecular FormulaC13H26NaO5S
Molecular Weight317.40 g/mol
Exact Mass317.14
IUPAC Name—
SMILESCCCCCCCCCCC(C(=O)OC)S(=O)(=O)O.[Na]
InChIInChI=1S/C13H26O5S.Na/c1-3-4-5-6-7-8-9-10-11-12(13(14)18-2)19(15,16)17;/h12H,3-11H2,1-2H3,(H,15,16,17);
InChIKeyQJNQZLCZCZEFAW-UHFFFAOYSA-N
XLogP2.57
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.40
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of Methyl alpha-sulfolaurate sodium salt?
The IUPAC name of Methyl alpha-sulfolaurate sodium salt (CID 87064044) is not available.
What is the SMILES notation for Methyl alpha-sulfolaurate sodium salt?
The canonical SMILES for Methyl alpha-sulfolaurate sodium salt is CCCCCCCCCCC(C(=O)OC)S(=O)(=O)O.[Na].
What is the InChIKey of Methyl alpha-sulfolaurate sodium salt?
The InChIKey is QJNQZLCZCZEFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O5S.Na/c1-3-4-5-6-7-8-9-10-11-12(13(14)18-2)19(15,16)17;/h12H,3-11H2,1-2H3,(H,15,16,17);.
What are the key properties of Methyl alpha-sulfolaurate sodium salt?
Methyl alpha-sulfolaurate sodium salt has a molecular weight of 317.40 g/mol, XLogP of 2.57, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl alpha-sulfolaurate sodium salt is sourced from PubChem (CID 87064044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).