L-Alanine,3-[(4-flu...

L-Alanine,3-[(4-fluorophenyl)sulfonyl]-(CAS No. 5460-58-2)

L-Alanine,3-[(4-fluorophenyl)sulfonyl]-(CAS No. 5460-58-2)

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L-Alanine,3-[(4-fluorophenyl)sulfonyl]- 5460-58-2 98%

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  • Appearance:Solid
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Details:

【Name】
L-Alanine,3-[(4-fluorophenyl)sulfonyl]-
【Iupac name】
2-amino-3-(4-fluorophenyl)sulfonylpropanoic acid
【CAS Registry number】
5460-58-2
【Synonyms】
NSC21937
【Molecular Formula】
C9H10 F N O4 S (Products with the same molecular formula)
【Molecular Weight】
247.2434
【Inchi】
InChI=1/C9H10FNO4S/c10-6-1-3-7(4-2-6)16(14,15)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)
【Canonical SMILES】
C1=CC(=CC=C1F)S(=O)(=O)CC(C(=O)O)N
Chemical and Physical Properties
【Density】
1.479g/cm3
【Boiling Point】
475.4°Cat760mmHg
【Refractive Index】
1.569
【Flash Point】
241.3°C
【Computed Properties】
Molecular Weight:247.243403 [g/mol]
Molecular Formula:C9H10FNO4S
XLogP3-AA:-2.3
H-Bond Donor:2
H-Bond Acceptor:6
Rotatable Bond Count:4
Exact Mass:247.031457
MonoIsotopic Mass:247.031457
Topological Polar Surface Area:106
Heavy Atom Count:16
Formal Charge:0
Complexity:343
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:1
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:4
Feature 3D Donor Count:1
Feature 3D Anion Count:1
Feature 3D Cation Count:1
Feature 3D Ring Count:1
Effective Rotor Count:4
Conformer Sampling RMSD:0.6
CID Conformer Count:22

 

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