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81100-03-0 | L-Cysteine,S,S'-(2,3,5,6-tetrachloro-1,4-phenylene)bis- (9CI)
CAS No: 81100-03-0 Catalog No: AG00561N MDL No:
Product Description
Catalog Number:
AG00561N
Chemical Name:
L-Cysteine,S,S'-(2,3,5,6-tetrachloro-1,4-phenylene)bis- (9CI)
CAS Number:
81100-03-0
Molecular Formula:
C12H12Cl4N2O4S2
Molecular Weight:
454.1767
IUPAC Name:
(2R)-2-amino-3-[4-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,3,5,6-tetrachlorophenyl]sulfanylpropanoic acid
InChI:
InChI=1S/C12H12Cl4N2O4S2/c13-5-7(15)10(24-2-4(18)12(21)22)8(16)6(14)9(5)23-1-3(17)11(19)20/h3-4H,1-2,17-18H2,(H,19,20)(H,21,22)/t3-,4-/m0/s1
InChI Key:
KPMADTYCSBKGMF-IMJSIDKUSA-N
SMILES:
N[C@H](C(=O)O)CSc1c(Cl)c(Cl)c(c(c1Cl)Cl)SC[C@@H](C(=O)O)N
Properties
Complexity:
409
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
453.896g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
454.158g/mol
Monoisotopic Mass:
451.899g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
177A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.7
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