Product Name

  • Name

    b-Alanine,N-[(4-phenoxyphenyl)sulfonyl]-

  • EINECS
  • CAS No. 294661-61-3
  • Density 1.348 g/cm3
  • Solubility
  • Melting Point
  • Formula C15H15NO5S
  • Boiling Point 520.2 °C at 760 mmHg
  • Molecular Weight 321.354
  • Flash Point 268.4 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 294661-61-3 (b-Alanine,N-[(4-phenoxyphenyl)sulfonyl]-)
  • Hazard Symbols
  • Synonyms N-[(4-Phenoxyphenyl)sulfonyl]-β-alanine;
  • PSA
  • LogP

b-Alanine,N-[(4-phenoxyphenyl)sulfonyl]- Specification

The CAS registry number of b-Alanine,N-[(4-phenoxyphenyl)sulfonyl]- is 294661-61-3. This chemical's molecular formula is C15H15NO5S and molecular weight is 321.3483. What's more, its systematic name is N-[(4-phenoxyphenyl)sulfonyl]-β-alanine.

Physical properties about the b-Alanine,N-[(4-phenoxyphenyl)sulfonyl]- are: (1) ACD/LogP: 3.37; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 1.96; (4) ACD/LogD (pH 7.4): 0.21; (5) ACD/BCF (pH 5.5): 8.34; (6) ACD/BCF (pH 7.4): 1; (7) ACD/KOC (pH 5.5): 63.06; (8) ACD/KOC (pH 7.4): 1.11; (9) #H bond acceptors: 6; (10) #H bond donors: 2; (11) #Freely Rotating Bonds: 6; (12) Polar Surface Area: 81.29 Å2; (13) Index of Refraction: 1.597; (14) Molar Refractivity: 81.21 cm3; (15) Molar Volume: 238.2 cm3; (16) Polarizability: 32.19×10-24 cm3; (17) Surface Tension: 54.1 dyne/cm; (18) Density: 1.348 g/cm3; (19) Flash Point: 268.4 °C; (20) Enthalpy of Vaporization: 83.5 kJ/mol; (21) Boiling Point: 520.2 °C at 760 mmHg; (22) Vapour Pressure: 1.2E-11 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)CCNS(=O)(=O)c2ccc(Oc1ccccc1)cc2
(2) InChI: InChI=1/C15H15NO5S/c17-15(18)10-11-16-22(19,20)14-8-6-13(7-9-14)21-12-4-2-1-3-5-12/h1-9,16H,10-11H2,(H,17,18)
(3) InChIKey: NFWALENORDGHOL-UHFFFAOYAT

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