ethylbis[(4-methylbenzenesulfonyl)methyl]amine

• ChemBase ID: 136942
• Molecular Formular: C18H23NO4S2
• Molecular Mass: 381.50952
• Monoisotopic Mass: 381.10685022
• SMILES: CCN(CS(=O)(=O)c1ccc(cc1)C)CS(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: CCN(CS(=O)(=O)c1ccc(cc1)C)CS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C18H23NO4S2/c1-4-19(13-24(20,21)17-9-5-15(2)6-10-17)14-25(22,23)18-11-7-16(3)8-12-18/h5-12H,4,13-14H2,1-3H3
• InChIKey: QUVOXOIEHSGNAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethylbis[(4-methylbenzenesulfonyl)methyl]amine
• IUPAC Traditional name: ethylbis[(4-methylbenzenesulfonyl)methyl]amine
• Synonyms: N,N-Bis(p-tolylsulfonylmethyl)ethylamine; N,N-双(对甲苯磺酰甲基)乙胺

Database IDs

• CAS Number: 35777-35-6
• MDL Number: MFCD00008551
• PubChem SID: 162231209
• PubChem CID: 78299

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0756385
• LogD (pH = 7.4): 3.0756395
• Log P: 3.0756395
• Molar Refractivity: 100.4989 cm^3
• Polarizability: 40.62045 Å^3
• Polar Surface Area: 71.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-115 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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: 96%
• Linear Formula: (CH3C6H4SO2CH2)2NC2H5