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161058-27-1,MFCD06655817
Catalog No.:AA00APO1
161058-27-1 | 2-(ETHYLSULFONYL)BENZOIC ACID
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250mg
95.0%
3 weeks  
$364.00
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500mg
95.0%
3 weeks  
$378.00
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1g
95.0%
3 weeks  
$394.00
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  • Technical Information
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  • Literature
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  • Technical Information
  • Properties
  • Literature
Technical Information
Catalog Number:
AA00APO1
Chemical Name:
2-(ETHYLSULFONYL)BENZOIC ACID
CAS Number:
161058-27-1
Molecular Formula:
C9H10O4S
Molecular Weight:
214.2383
MDL Number:
MFCD06655817
IUPAC Name:
2-ethylsulfonylbenzoic acid
InChI:
InChI=1S/C9H10O4S/c1-2-14(12,13)8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3,(H,10,11)
InChI Key:
AHYZXIUNHHXCHO-UHFFFAOYSA-N
SMILES:
CCS(=O)(=O)c1ccccc1C(=O)O
Properties
Computed Properties
 
Complexity:
301  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
214.03g/mol
Formal Charge:
0
Heavy Atom Count:
14  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
214.235g/mol
Monoisotopic Mass:
214.03g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
79.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1  

Synonyms
 
2-(ethylsulfonyl)benzoic acid 
161058-27-1 
HMS1698P09 
ALBB-009437 
ZINC4206494 
5151AD 
BBL003711 
MFCD06655817 
SBB011291 
STK288482 
AKOS000118468 
MCULE-3108831573 
2-Ethanesulfonyl-benzoic acid 
BAS 13310038 
AB0218593 
TR-044753 
BB 0259278 
R9259 
ST45130416 
EN300-13365 
BRD-K94593444-001-01-8 
Z90122119 
C9H10O4S 
2-(ethanesulfonyl)benzoic acid 
CID4777982 
AC1NGPHA 
2-ethylsulfonylbenzoic acid 
AC1Q38BL 
SCHEMBL5724579 
CTK6G4606 
benzoic acid, 2-(ethylsulfonyl)- 
Literature

Title: Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis.

Journal: Bioorganic & medicinal chemistry letters 20101101

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