sodium tridecyl sulfate

• ChemBase ID: 295784
• Molecular Formular: C13H27NaO4S
• Molecular Mass: 302.40585
• Monoisotopic Mass: 302.15277463
• SMILES: CCCCCCCCCCCCCOS(=O)(=O)[O-].[Na+]
• Canonical SMILES: CCCCCCCCCCCCCOS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C13H28O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-18(14,15)16;/h2-13H2,1H3,(H,14,15,16);/q;+1/p-1
• InChIKey: HQCFDOOSGDZRII-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium tridecyl sulfate
• IUPAC Traditional name: sodium tridecyl sulfate
• Synonyms: n-Tridecyl sulfate sodium salt; Sodium n-tridecyl sulfate; 正十三烷基硫酸钠

Database IDs

• CAS Number: 3026-63-9
• EC Number: 221-188-2
• MDL Number: MFCD00024993
• PubChem SID: 180681315
• PubChem CID: 23668353

CALCULATED PROPERTIES

• Acid pKa: -1.4508551
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4850385
• LogD (pH = 7.4): 2.485027
• Log P: 4.861426
• Molar Refractivity: 72.414 cm^3
• Polarizability: 29.888924 Å^3
• Polar Surface Area: 66.43 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185-189°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 99%, may cont. up to ca 2% water and residual solvent