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1009505-66-1,MFCD03618997
Catalog No.:AA00037S
1009505-66-1 | Alanine, N-[(3-chloro-4-fluorophenyl)sulfonyl]-
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Technical Information
Catalog Number:
AA00037S
Chemical Name:
Alanine, N-[(3-chloro-4-fluorophenyl)sulfonyl]-
CAS Number:
1009505-66-1
Molecular Formula:
C9H9ClFNO4S
Molecular Weight:
281.6885
MDL Number:
MFCD03618997
IUPAC Name:
(2S)-2-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoic acid
InChI:
InChI=1S/C9H9ClFNO4S/c1-5(9(13)14)12-17(15,16)6-2-3-8(11)7(10)4-6/h2-5,12H,1H3,(H,13,14)/t5-/m0/s1
InChI Key:
XTWFAFUSMARDPX-YFKPBYRVSA-N
SMILES:
OC(=O)[C@@H](NS(=O)(=O)c1ccc(c(c1)Cl)F)C
Properties
Computed Properties
 
Complexity:
383  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
1  
Defined Bond Stereocenter Count:
0
Exact Mass:
280.992g/mol
Formal Charge:
0
Heavy Atom Count:
17  
Hydrogen Bond Acceptor Count:
6  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
281.682g/mol
Monoisotopic Mass:
280.992g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
91.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6  

Synonyms
 
Alanine, N-[(3-chloro-4-fluorophenyl)sulfonyl]- 
1009505-66-1 
2-[(3-chloro-4-fluoro-phenyl)sulfonylamino]propanoic Acid 
AC1LF519 
CTK0G9304 
ZINC74431 
DTXSID20351324 
AKOS030229843 
(2S)-2-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoic acid 
CID697757 
((3-chloro-4-fluorophenyl)sulfonyl)alanine 
Literature
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