L-Alanine,3-[[3-(trifluoromethyl)phenyl]sulfonyl]- 5452-23-3

Details:

【Name】
L-Alanine,3-[[3-(trifluoromethyl)phenyl]sulfonyl]-
【Iupac name】
2-amino-3-[3-(trifluoromethyl)phenyl]sulfonylpropanoic acid
【CAS Registry number】
5452-23-3
【Synonyms】
Alanine,3-(a,a,a-trifluoro-m-tolylsulfonyl)- (6CI)
Alanine, 3-[(a,a,a-trifluoro-m-tolyl)sulfonyl]-, L- (8CI)
NSC 21938
【Molecular Formula】
C10H10 F3 N O4 S (Products with the same molecular formula)
【Molecular Weight】
0
【Inchi】
InChI=1/C10H10F3NO4S/c11-10(12,13)6-2-1-3-7(4-6)19(17,18)5-8(14)9(15)16/h1-4,8H,5,14H2,(H,15,16)
【Canonical SMILES】
C1=CC(=CC(=C1)S(=O)(=O)CC(C(=O)O)N)C(F)(F)F
【MOL File】
5452-23-3.mol
Chemical and Physical Properties
【Density】
1.513g/cm3
【Boiling Point】
474.1°Cat760mmHg
【Refractive Index】
1.519
【Flash Point】
240.5°C
【Computed Properties】
Molecular Weight:297.25091 [g/mol]
Molecular Formula:C10H10F3NO4S
XLogP3-AA:-1.5
H-Bond Donor:2
H-Bond Acceptor:8
Rotatable Bond Count:4
Exact Mass:297.028263
MonoIsotopic Mass:297.028263
Topological Polar Surface Area:106
Heavy Atom Count:19
Formal Charge:0
Complexity:429
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:5
Conformer Sampling RMSD:0.6
CID Conformer Count:32