(tetradecyloxy)sulfonic acid

• ChemBase ID: 347
• Molecular Formular: C14H30O4S
• Molecular Mass: 294.4506
• Monoisotopic Mass: 294.18648044
• SMILES: S(=O)(=O)(OCCCCCCCCCCCCCC)O
• Canonical SMILES: CCCCCCCCCCCCCCOS(=O)(=O)O
• InChI: InChI=1S/C14H30O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17/h2-14H2,1H3,(H,15,16,17)
• InChIKey: URLJMZWTXZTZRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (tetradecyloxy)sulfonic acid
• IUPAC Traditional name: sodium tetradecyl sulfate
• Brand Name: Niaproof-4; Tergitol-4; Texapon K 14; Sotradecol
• Synonyms: Tetradecyl sulfuric Acid; Tetradecyl sulfate; Tetradecyl sodium sulfate; Tetradecyl hydrogen sulphate; Sodium myristyl sulfate; S.T.D.; STD; Monotetradecylsulfate sodium salt; Sodium Tetradecyl Sulfate

Database IDs

• CAS Number: 1191-50-0
• PubChem SID: 160963810; 46505919
• PubChem CID: 5248

CALCULATED PROPERTIES

JChem

• Acid pKa: -1.4508551
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9296072
• LogD (pH = 7.4): 2.9295957
• Log P: 5.3059945
• Molar Refractivity: 78.1367 cm^3
• Polarizability: 31.836653 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 2.59
• LOG S: -5.05
• Solubility (Water): 2.62e-03 g/l

DETAILS

DrugBank - DB00464

• Drug Groups: approved
• Description: An anionic surface-active agent used for its wetting properties in industry and used in medicine as an irritant and sclerosing agent for hemorrhoids and varicose veins.
• Indication: For the treatment of small uncomplicated varicose veins of the lower extremities that show simple dilation with competent valves.
• Pharmacology: Sodium tetradecyl sulfate is an anionic surfactant which occurs as a white, waxy solid. It is used as a sclerosing agent in sclerotherapy. Sclerotherapy is an injection of a sclerosing agent directly through the skin into a lesion and is used primarily for slow-flow vascular anomalies, particularly for venous malformation and lymphatic malformation. Intravenous injection causes intima inflammation and thrombus formation. This usually occludes the injected vein. Subsequent formation of fibrous tissue results in partial or complete vein obliteration that may or may not be permanent.
• Toxicity: LD₅₀=1250 mg/kg (Orally in rat); LD₅₀=3 ml/kg (Skin in rat)
• Affected Organisms: Humans and other mammals
• External Links: RxList; Drugs.com