sodium octadecane-1-sulfonate

• ChemBase ID: 156133
• Molecular Formular: C18H37NaO3S
• Molecular Mass: 356.53935
• Monoisotopic Mass: 356.23611033
• SMILES: CCCCCCCCCCCCCCCCCCS(=O)(=O)[O-].[Na+]
• Canonical SMILES: CCCCCCCCCCCCCCCCCCS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C18H38O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(19,20)21;/h2-18H2,1H3,(H,19,20,21);/q;+1/p-1
• InChIKey: KBAFDSIZQYCDPK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium octadecane-1-sulfonate
• IUPAC Traditional name: sodium octadecane-1-sulfonate
• Synonyms: 1-Octadecanesulfonic acid sodium salt; Sodium 1-octadecanesulfonate; 1-十八烷磺酸 钠盐; 1-十八烷磺酸钠

Database IDs

• CAS Number: 13893-34-0
• EC Number: 237-660-6
• MDL Number: MFCD00051526
• Beilstein Number: 3921201
• PubChem SID: 162250271; 24886715
• PubChem CID: 23668003

CALCULATED PROPERTIES

• Rotatable Bonds: 17
• Lipinski's Rule of Five: false
• Acid pKa: -0.5855428
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.363362
• LogD (pH = 7.4): 4.3632784
• Log P: 6.739676
• Molar Refractivity: 93.8212 cm^3
• Polarizability: 38.380657 Å^3
• Polar Surface Area: 57.2 Å^2

PROPERTIES

Physical Property

• Melting Point: 163-165 °C(lit.)
• Absorption Wavelength: λ: 210 nm Amax: 0.1; λ: 220 nm Amax: 0.05; λ: 230 nm Amax: 0.03; λ: 260 nm Amax: 0.01; λ: 500 nm Amax: 0.01

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (CH); ≥99.0% (T)
• Grade: for ion pair chromatography; purum
• Suitability: corresponds to standard for filter test
• λ: 1 % in acetonitrile: water (1:9) (hot)
• Linear Formula: CH3(CH2)17SO3Na