(tetradecyloxy)sulfonic acid

• ChemBase编号: 347
• 分子式: C14H30O4S
• 平均质量: 294.4506
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: (tetradecyloxy)sulfonic acid
• IUPAC传统名: sodium tetradecyl sulfate
• 商标名: Niaproof-4; Tergitol-4; Texapon K 14; Sotradecol
• 别名: Tetradecyl sulfuric Acid; Tetradecyl sulfate; Tetradecyl sodium sulfate; Tetradecyl hydrogen sulphate; Sodium myristyl sulfate; S.T.D.; STD; Monotetradecylsulfate sodium salt; Sodium Tetradecyl Sulfate

登记号

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

理论计算性质

JChem

• Acid pKa: -1.4508551
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9296072
• LogD (pH = 7.4): 2.9295957
• Log P: 5.3059945
• 摩尔折射率: 78.1367 cm^3
• 极化性: 31.836653 Å^3
• 极化表面积: 63.6 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 2.59
• LOG S: -5.05
• 溶解度: 2.62e-03 g/l

详细说明

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