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182003-84-5 | Benzoic acid, 3-bromo-4-(methylsulfonyl)-, methyl ester
CAS No: 182003-84-5 Catalog No: AG00239I MDL No:MFCD18651679
Product Description
Catalog Number:
AG00239I
Chemical Name:
Benzoic acid, 3-bromo-4-(methylsulfonyl)-, methyl ester
CAS Number:
182003-84-5
Molecular Formula:
C9H9BrO4S
Molecular Weight:
293.1344
MDL Number:
MFCD18651679
IUPAC Name:
methyl 3-bromo-4-methylsulfonylbenzoate
InChI:
InChI=1S/C9H9BrO4S/c1-14-9(11)6-3-4-8(7(10)5-6)15(2,12)13/h3-5H,1-2H3
InChI Key:
WOUKHGQKKHAEFL-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(c(c1)Br)S(=O)(=O)C
Properties
Complexity:
333
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
291.94g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
293.131g/mol
Monoisotopic Mass:
291.94g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
68.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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