Home Bromides 39058-84-9
39058-84-9,MFCD13191607
Catalog No.:AA003IYB
39058-84-9 | 3-Bromo-4-(methylsulfonyl)benzoic acid
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1g
97%
1 week  
$662.00   $464.00
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Technical Information
Catalog Number:
AA003IYB
Chemical Name:
3-Bromo-4-(methylsulfonyl)benzoic acid
CAS Number:
39058-84-9
Molecular Formula:
C8H7BrO4S
Molecular Weight:
279.1078
MDL Number:
MFCD13191607
IUPAC Name:
3-bromo-4-methylsulfonylbenzoic acid
InChI:
InChI=1S/C8H7BrO4S/c1-14(12,13)7-3-2-5(8(10)11)4-6(7)9/h2-4H,1H3,(H,10,11)
InChI Key:
KTVNPQRQWOOMGI-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccc(c(c1)Br)S(=O)(=O)C
Properties
Computed Properties
 
Complexity:
319  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
277.925g/mol
Formal Charge:
0
Heavy Atom Count:
14  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
279.104g/mol
Monoisotopic Mass:
277.925g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
79.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4  

Synonyms
 
3-BROMO-4-(METHYLSULFONYL)BENZOIC ACID 
39058-84-9 
MCULE-1185873314 
TRA0074397 
3-Bromo-4-(methanesulfonyl)benzoic acid 
AS-31593 
SY006908 
AB0065315 
AJ-104597 
DB-069753 
TC-307394 
FT-0704882 
3-bromo-4-methanesulfonylbenzoic acid 
K-8455 
MFCD13191607 (97+%) 
I14-17727 
Z1695797804 
22724-81-8 
SCHEMBL8780064 
KS-00000CJA 
DTXSID40693915 
MFCD13191607 
ZINC42684461 
3-Bromo-4-(methylsulfonyl)benzoicAcid 
AKOS015903845 
Literature
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