sodium 4-octylbenzene-1-sulfonate

• ChemBase ID: 150272
• Molecular Formular: C14H21NaO3S
• Molecular Mass: 292.36951
• Monoisotopic Mass: 292.11090981
• SMILES: CCCCCCCCc1ccc(cc1)S(=O)(=O)[O-].[Na+]
• Canonical SMILES: CCCCCCCCc1ccc(cc1)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C14H22O3S.Na/c1-2-3-4-5-6-7-8-13-9-11-14(12-10-13)18(15,16)17;/h9-12H,2-8H2,1H3,(H,15,16,17);/q;+1/p-1
• InChIKey: ASJUTVUXOMPOQH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-octylbenzene-1-sulfonate
• IUPAC Traditional name: sodium 4-octylbenzenesulfonate
• Synonyms: 4-n-Octylbenzenesulfonic acid sodium salt; Sodium 4-n-octylbenzenesulfonate; 4-Octylbenzenesulfonic acid sodium salt; 4-正辛基苯磺酸钠; 4-辛基苯磺酸 钠盐

Database IDs

• CAS Number: 6149-03-7
• EC Number: 228-158-8
• MDL Number: MFCD00007512
• Beilstein Number: 4169554
• PubChem SID: 24857276; 162244433
• PubChem CID: 23670838

CALCULATED PROPERTIES

• Acid pKa: -1.8357934
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4031606
• LogD (pH = 7.4): 2.4031558
• Log P: 4.7795544
• Molar Refractivity: 72.807 cm^3
• Polarizability: 29.462988 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39; 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%, water less than 4%
• Linear Formula: CH3(CH2)7C6H4SO3Na

DETAILS

Sigma Aldrich - 287482

Packaging
5 g in glass bottle