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Phenylalanine,N-[(4-fluorophenyl)sulfonyl]-

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  • Name Phenylalanine,N-[(4-fluorophenyl)sulfonyl]-
  • EINECSN/A
  • CAS No. 40279-96-7
  • Density1.387 g/cm3
  • PSA91.85000
  • LogP3.27160
  • SolubilityN/A
  • Melting Point108-110 °C
  • FormulaC15H14FNO4S
  • Boiling Point506.6 °C at 760 mmHg
  • Molecular Weight323.345
  • Flash Point260.2 °C
  • Transport InformationN/A
  • AppearanceN/A
  • Safety
  • Risk CodesN/A
  • Molecular Structure
    Molecular Structure of 40279-96-7 (2-([(4-FLUOROPHENYL)SULFONYL]AMINO)-3-PHENYLPROPANOIC ACID)
  • Hazard SymbolsIrritantXi
  • SynonymsIrritantXi

Phenylalanine,N-[(4-fluorophenyl)sulfonyl]- Specification

The Phenylalanine,N-[(4-fluorophenyl)sulfonyl]-, with the CAS registry number 40279-96-7, is also known as 2-([(4-Fluorophenyl)sulfonyl]amino)-3-phenylpropanoic acid. This chemical's molecular formula is C15H14FNO4S and molecular weight is 323.34. What's more, its systematic name is N-[(4-Fluorophenyl)sulfonyl]phenylalanine.

Physical properties of Phenylalanine,N-[(4-fluorophenyl)sulfonyl]- are: (1)ACD/LogP: 3.13; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.39; (4)ACD/LogD (pH 7.4): -0.57; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.19; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 72.06 Å2; (13)Index of Refraction: 1.598; (14)Molar Refractivity: 79.56 cm3; (15)Molar Volume: 232.9 cm3; (16)Polarizability: 31.54×10-24 cm3; (17)Surface Tension: 54.5 dyne/cm; (18)Density: 1.387 g/cm3; (19)Flash Point: 260.2 °C; (20)Enthalpy of Vaporization: 81.76 kJ/mol; (21)Boiling Point: 506.6 °C at 760 mmHg; (22)Vapour Pressure: 4.38E-11 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C(C=C1)CC(C(=O)O)NS(=O)(=O)C2=CC=C(C=C2)F
(2)InChI: InChI=1S/C15H14FNO4S/c16-12-6-8-13(9-7-12)22(20,21)17-14(15(18)19)10-11-4-2-1-3-5-11/h1-9,14,17H,10H2,(H,18,19)
(3)InChIKey: JRSXZZNEKZTTJP-UHFFFAOYSA-N

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