{1,3-bis[(benzenesulfonyl)sulfanyl]propan-2-yl}dimethylamine

• ChemBase ID: 157300
• Molecular Formular: C17H21NO4S4
• Molecular Mass: 431.61294
• Monoisotopic Mass: 431.03534216
• SMILES: CN(C)C(CSS(=O)(=O)c1ccccc1)CSS(=O)(=O)c1ccccc1
• Canonical SMILES: CN(C(CSS(=O)(=O)c1ccccc1)CSS(=O)(=O)c1ccccc1)C
• InChI: InChI=1S/C17H21NO4S4/c1-18(2)15(13-23-25(19,20)16-9-5-3-6-10-16)14-24-26(21,22)17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3
• InChIKey: YFXPPSKYMBTNAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1,3-bis[(benzenesulfonyl)sulfanyl]propan-2-yl}dimethylamine
• IUPAC Traditional name: ruban
• Synonyms: S,S′-[2-(Dimethylamino)trimethylene] di(benzenethiosulfonate); Bensultap; S,S′-(2-(二甲氧基)次丙基)双硫代苯磺酸酯; 杀虫磺

Database IDs

• CAS Number: 17606-31-4
• MDL Number: MFCD00210246
• PubChem SID: 162251437
• PubChem CID: 87176

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7847437
• LogD (pH = 7.4): 3.2843115
• Log P: 3.5035985
• Molar Refractivity: 111.2645 cm^3
• Polarizability: 45.19777 Å^3
• Polar Surface Area: 71.52 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: DB8000000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C17H21NO4S4

DETAILS

Sigma Aldrich - 33863

Legal Information
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