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13536-21-5,MFCD02625844
Catalog No.:AA006YY4
13536-21-5 | 2-(Benzylsulfonyl)benzoic acid
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1g
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$74.00   $52.00
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5g
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Technical Information
Catalog Number:
AA006YY4
Chemical Name:
2-(Benzylsulfonyl)benzoic acid
CAS Number:
13536-21-5
Molecular Formula:
C14H12O4S
Molecular Weight:
276.3077
MDL Number:
MFCD02625844
IUPAC Name:
2-benzylsulfonylbenzoic acid
InChI:
InChI=1S/C14H12O4S/c15-14(16)12-8-4-5-9-13(12)19(17,18)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,16)
InChI Key:
GMVRFXQEJYYRMJ-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccccc1S(=O)(=O)Cc1ccccc1
Properties
Computed Properties
 
Complexity:
404  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
276.046g/mol
Formal Charge:
0
Heavy Atom Count:
19  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
276.306g/mol
Monoisotopic Mass:
276.046g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
79.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2  

Synonyms
 
2-(Benzylsulfonyl)benzoic acid 
13536-21-5 
CTK4B9786 
DTXSID90340088 
2-(Benzylsulfonyl)benzoic acid # 
GMVRFXQEJYYRMJ-UHFFFAOYSA-N 
HMS2472B24 
ZINC129652 
ZERO/006291 
ZX-CM017245 
MFCD02625844 
SBB014006 
2-[benzylsulfonyl]benzoic acid 
STK663641 
AKOS000193716 
CCG-110495 
MCULE-3079728201 
SEL10409451 
NCGC00044199-02 
AJ-12091 
SMR000024552 
ST038067 
2-(benzylsulfonyl)benzoic acid, AldrichCPR 
AC1LBOBU 
W-9504 
AB00404608-09 
AG-205/40650392 
SR-01000479467 
SR-01000479467-1 
CID561426 
2-benzylsulfonylbenzoic acid 
Cambridge id 7119143 
MLS000089934 
SCHEMBL312941 
CHEMBL1534480 
Benzoic acid, 2-benzylsulfonyl- 
Literature

Title: Microsphere-based protease assays and screening application for lethal factor and factor Xa.

Journal: Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501

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