disodium {[2-(dimethylamino)-3-(sulfonatosulfanyl)propyl]sulfanyl}sulfonate

• ChemBase ID: 156988
• Molecular Formular: C5H11NNa2O6S4
• Molecular Mass: 355.38348
• Monoisotopic Mass: 354.92645964
• SMILES: CN(C)C(CSS(=O)(=O)[O-])CSS(=O)(=O)[O-].[Na+].[Na+]
• Canonical SMILES: CN(C(CSS(=O)(=O)[O-])CSS(=O)(=O)[O-])C.[Na+].[Na+]
• InChI: InChI=1S/C5H13NO6S4.2Na/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;2*+1/p-2
• InChIKey: QSOHVSNIQHGFJU-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium {[2-(dimethylamino)-3-(sulfonatosulfanyl)propyl]sulfanyl}sulfonate
• IUPAC Traditional name: disodium [2-(dimethylamino)-3-(sulfonatosulfanyl)propyl]sulfanylsulfonate
• Synonyms: Disodium S,S′-[2-(dimethylamino)trimethylene]di(thiosulfate); Thiosultap disodium; S,S′-[2-(二甲氨基)三亚甲基]二(硫代硫酸)二钠; 杀虫双; Monosultap

Database IDs

• CAS Number: 52207-48-4
• MDL Number: MFCD01680017
• PubChem SID: 162251125
• PubChem CID: 162117

CALCULATED PROPERTIES

• Acid pKa: -2.1766105
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -4.345727
• LogD (pH = 7.4): -4.552902
• Log P: -3.3755805
• Molar Refractivity: 63.2017 cm^3
• Polarizability: 26.97926 Å^3
• Polar Surface Area: 117.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: XN6469700
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 21/22-57
• Safety Statements: 36/37
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311
• GHS Precautionary statements: P280-P301 + P310-P312
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C5H11NNa2O6S4

DETAILS

Sigma Aldrich - 32994

Legal Information
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