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CAS No.: | 350687-91-1 |
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Name: | b-Alanine, N-[(3-methoxyphenyl)sulfonyl]- |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C10H13NO5S |
Molecular Weight: | 259.2789 |
Synonyms: | N-[(3-Methoxyphenyl)sulfonyl]-β-alanine; |
Density: | 1.352 g/cm3 |
Boiling Point: | 477.7 °C at 760 mmHg |
Flash Point: | 242.7 °C |
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The CAS registry number of b-Alanine, N-[(3-methoxyphenyl)sulfonyl]- is 350687-91-1. This chemical's molecular formula is C10H13NO5S and molecular weight is 259.2789. What's more, its systematic name is N-[(3-Methoxyphenyl)sulfonyl]-β-alanine.
Physical properties about the b-Alanine, N-[(3-methoxyphenyl)sulfonyl]- are: (1) ACD/LogP: 1.13; (2) # of Rule of 5 Violations: 0; (3) ACD/BCF (pH 5.5): 1; (4) ACD/BCF (pH 7.4): 1; (5) ACD/KOC (pH 5.5): 3.66; (6) ACD/KOC (pH 7.4): 1; (7) #H bond acceptors: 6; (8) #H bond donors: 2; (9) #Freely Rotating Bonds: 5; (10) Polar Surface Area: 101.08 Å2; (11) Index of Refraction: 1.55; (12) Molar Refractivity: 61.12 cm3; (13) Molar Volume: 191.6 cm3; (14) Polarizability: 24.23×10-24 cm3; (15) Surface Tension: 51.1 dyne/cm; (16) Density: 1.352 g/cm3; (17) Flash Point: 242.7 °C; (18) Enthalpy of Vaporization: 78.12 kJ/mol; (19) Boiling Point: 477.7 °C at 760 mmHg; (20) Vapour Pressure: 6.23E-10 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: COc1cccc(c1)S(=O)(=O)NCCC(O)=O
(2) InChI: InChI=1/C10H13NO5S/c1-16-8-3-2-4-9(7-8)17(14,15)11-6-5-10(12)13/h2-4,7,11H,5-6H2,1H3,(H,12,13)
(3) InChIKey: LTMMURFBBMSEHS-UHFFFAOYAY