(diphenylphosphoroso)[(4-methylbenzenesulfonyl)(phenyl)methyl]amine

• ChemBase ID: 141519
• Molecular Formular: C26H24NO3PS
• Molecular Mass: 461.512421
• Monoisotopic Mass: 461.12145126
• SMILES: Cc1ccc(cc1)S(=O)(=O)C(c1ccccc1)NP(=O)(c1ccccc1)c1ccccc1
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)C(c1ccccc1)NP(=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H24NO3PS/c1-21-17-19-25(20-18-21)32(29,30)26(22-11-5-2-6-12-22)27-31(28,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-20,26H,1H3,(H,27,28)
• InChIKey: PNTGCTVNEJGLKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (diphenylphosphoroso)[(4-methylbenzenesulfonyl)(phenyl)methyl]amine
• IUPAC Traditional name: (diphenylphosphoroso)[(4-methylbenzenesulfonyl)(phenyl)methyl]amine
• Synonyms: N-(Diphenylphosphinyl-α-(p-tosyl)benzyl amine; N-[α-(4-Methylphenyl)sulfonyl)benzyl]diphenylphosphinic amide; N-(二苯基氧膦基-α-(对甲苯磺酰基)苄胺; N-[α-(4-甲基苯基)磺酰基)苄基]二苯基次膦酸酰胺

Database IDs

• CAS Number: 701291-86-3
• MDL Number: MFCD10567012
• PubChem SID: 162235753
• PubChem CID: 44542267

CALCULATED PROPERTIES

• Acid pKa: 11.733195
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.1801014
• LogD (pH = 7.4): 6.183635
• Log P: 6.1837
• Molar Refractivity: 128.9166 cm^3
• Polarizability: 51.2191 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 140-144 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C26H24NO3PS

DETAILS

Sigma Aldrich - 691542

Packaging
1 g in glass bottle