{[2-(dimethylamino)-3-{[(sodiooxy)sulfonyl]sulfanyl}propyl]sulfanyl}sulfonic acid

• ChemBase ID: 156977
• Molecular Formular: C5H12NNaO6S4
• Molecular Mass: 333.40165
• Monoisotopic Mass: 332.94451539
• SMILES: CN(C)C(CSS(=O)(=O)O)CSS(=O)(=O)O[Na]
• Canonical SMILES: [Na]OS(=O)(=O)SCC(N(C)C)CSS(=O)(=O)O
• InChI: InChI=1S/C5H13NO6S4.Na/c1-6(2)5(3-13-15(7,8)9)4-14-16(10,11)12;/h5H,3-4H2,1-2H3,(H,7,8,9)(H,10,11,12);/q;+1/p-1
• InChIKey: MBNMHBAJUNHZRE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(dimethylamino)-3-{[(sodiooxy)sulfonyl]sulfanyl}propyl]sulfanyl}sulfonic acid
• IUPAC Traditional name: [2-(dimethylamino)-3-[(sodiooxysulfonyl)sulfanyl]propyl]sulfanylsulfonic acid
• Synonyms: Monomehypo; Thiosulfuric acid S,S′-[2-(dimethylamino)trimethylene] ester monosodium salt; Thiosultap monosodium; Monosultap; 2-二甲氨基-1,3-丙二基-双-硫代硫酸酯 单钠盐; 杀虫双 单钠; 杀虫单

Database IDs

• CAS Number: 29547-00-0
• PubChem SID: 162251114
• PubChem CID: 23666830

CALCULATED PROPERTIES

• Acid pKa: -2.0279322
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.7342362
• LogD (pH = 7.4): -1.9517376
• Log P: -1.7294934
• Molar Refractivity: 64.2307 cm^3
• Polarizability: 29.183716 Å^3
• Polar Surface Area: 100.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: XN6470000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard

DETAILS

Sigma Aldrich - 32811

Legal Information
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