Home Halogens L-Cysteine,N-acetyl-S-(1,2,2-trichloroethenyl)-

L-Cysteine,N-acetyl-S-(1,2,2-trichloroethenyl)-

CAS No.:
111348-61-9
Catalog Number:
AG007T5J
Molecular Formula:
C7H8Cl3NO3S
Molecular Weight:
292.5673
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Product Description
Catalog Number:
AG007T5J
Chemical Name:
L-Cysteine,N-acetyl-S-(1,2,2-trichloroethenyl)-
CAS Number:
111348-61-9
Molecular Formula:
C7H8Cl3NO3S
Molecular Weight:
292.5673
MDL Number:
MFCD02751655
IUPAC Name:
(2R)-2-acetamido-3-(1,2,2-trichloroethenylsulfanyl)propanoic acid
InChI:
InChI=1S/C7H8Cl3NO3S/c1-3(12)11-4(7(13)14)2-15-6(10)5(8)9/h4H,2H2,1H3,(H,11,12)(H,13,14)/t4-/m0/s1
InChI Key:
NBGLMNHGJFSOCH-BYPYZUCNSA-N
SMILES:
CC(=O)N[C@H](C(=O)O)CSC(=C(Cl)Cl)Cl
UNII:
OKQ3S0EJ8Y
Properties
Complexity:
291  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
1  
Defined Bond Stereocenter Count:
0
Exact Mass:
290.929g/mol
Formal Charge:
0
Heavy Atom Count:
15  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
292.555g/mol
Monoisotopic Mass:
290.929g/mol
Rotatable Bond Count:
5  
Topological Polar Surface Area:
91.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3  
Literature
Title Journal
The use of Markov chain Monte Carlo uncertainty analysis to support a Public Health Goal for perchloroethylene. Regulatory toxicology and pharmacology : RTP 20070201
Properties