S-(4-methylphenyl)-N-(2-{N-[2-(N-sodio4-methylbenzenesulfonamido)ethyl]4-methylbenzenesulfonamido}ethyl)sodiumsulfonamido

• ChemBase ID: 151642
• Molecular Formular: C25H29N3Na2O6S3
• Molecular Mass: 609.6888
• Monoisotopic Mass: 609.10138723
• SMILES: Cc1ccc(cc1)S(=O)(=O)N(CCN([Na])S(=O)(=O)c1ccc(cc1)C)CCN([Na])S(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N(CCN(S(=O)(=O)c1ccc(cc1)C)[Na])CCN(S(=O)(=O)c1ccc(cc1)C)[Na]
• InChI: InChI=1S/C25H29N3O6S3.2Na/c1-20-4-10-23(11-5-20)35(29,30)26-16-18-28(37(33,34)25-14-8-22(3)9-15-25)19-17-27-36(31,32)24-12-6-21(2)7-13-24;;/h4-15H,16-19H2,1-3H3;;/q-2;2*+1
• InChIKey: HWXFIPYUNYRUJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: S-(4-methylphenyl)-N-(2-{N-[2-(N-sodio4-methylbenzenesulfonamido)ethyl]4-methylbenzenesulfonamido}ethyl)sodiumsulfonamido
• IUPAC Traditional name: S-(4-methylphenyl)-N-(2-{N-[2-(N-sodio4-methylbenzenesulfonamido)ethyl]4-methylbenzenesulfonamido}ethyl)sodiumsulfonamido
• Synonyms: N,N′,N′′-Tritosyldiethylenetriamine disodium salt; N,N′,N′′-三(对甲苯磺酰)二乙撑三胺 二钠盐

Database IDs

• CAS Number: 52601-80-6
• MDL Number: MFCD00134388
• Beilstein Number: 3585044
• PubChem SID: 162245792; 24889884; 24863301
• PubChem CID: 3338046

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.7234
• LogD (pH = 7.4): 1.7234
• Log P: 1.7234
• Molar Refractivity: 143.8201 cm^3
• Polarizability: 61.35586 Å^3
• Polar Surface Area: 112.14 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 275 °C (dec.)(lit.)

Safety Information

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

Product Information

• Purity: ≥90% (NT); 97%
• Grade: technical
• Linear Formula: [CH3C6H4SO2N(Na)CH2CH2]2NSO2C6H4CH3

DETAILS

Sigma Aldrich - 374342

Packaging
25 g in poly bottle