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64501-87-7

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Basic Information
CAS No.: 64501-87-7
Name: N-(4-NITROPHENYLSULFONYL)-L-PHENYLALANINE
Article Data: 11
Molecular Structure:
Molecular Structure of 64501-87-7 (N-(4-NITROPHENYLSULFONYL)-L-PHENYLALANINE)
Formula: C15H14N2O6S
Molecular Weight: 350.352
Synonyms: N-(p-Nitrophenylsulfonyl)-l-phenylalanine;
Density: 1.456 g/cm3
Melting Point: 169 °C
Boiling Point: 582.7 °C at 760 mmHg
Flash Point: 306.2 °C
PSA: 137.67000
LogP: 3.56390
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Specification

The L-Phenylalanine,N-[(4-nitrophenyl)sulfonyl]-, with the CAS registry number of 64501-87-7, is also known as N-(p-Nitrophenylsulfonyl)-l-phenylalanine. Its molecular formula is C15H14N2O6S and molecular weight is 350.35. What's more, its systematic name is N-[(4-Nitrophenyl)sulfonyl]-L-phenylalanine. In addition, it must be stored in airtight containers and placed in a dry, cool place.

Physical properties about the L-Phenylalanine,N-[(4-nitrophenyl)sulfonyl]- are: (1)ACD/LogP: 3.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.24; (4)ACD/LogD (pH 7.4): -0.69; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.73; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 8; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 117.88 Å2; (13)Index of Refraction: 1.628; (14)Molar Refractivity: 85.48 cm3; (15)Molar Volume: 240.5 cm3; (16)Surface Tension: 64.8 dyne/cm; (17)Density: 1.456 g/cm3; (18)Flash Point: 306.2 °C; (19)Enthalpy of Vaporization: 91.63 kJ/mol; (20)Boiling Point: 582.7 °C at 760 mmHg; (21)Vapour Pressure: 2.02E-14 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: [O-][N+](=O)c1ccc(cc1)S(=O)(=O)N[C@H](C(=O)O)Cc2ccccc2
(2) InChI: InChI=1/C15H14N2O6S/c18-15(19)14(10-11-4-2-1-3-5-11)16-24(22,23)13-8-6-12(7-9-13)17(20)21/h1-9,14,16H,10H2,(H,18,19)/t14-/m0/s1
(3) InChIKey: JVHRPLXWZFPXIJ-AWEZNQCLBV