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89730-22-3 | Benzoic acid, 2-[3-bromo-3-(methylsulfonyl)propyl]-
CAS No: 89730-22-3 Catalog No: AG00428Y MDL No:
Product Description
Catalog Number:
AG00428Y
Chemical Name:
Benzoic acid, 2-[3-bromo-3-(methylsulfonyl)propyl]-
CAS Number:
89730-22-3
Molecular Formula:
C11H13BrO4S
Molecular Weight:
321.1875
IUPAC Name:
2-(3-bromo-3-methylsulfonylpropyl)benzoic acid
InChI:
InChI=1S/C11H13BrO4S/c1-17(15,16)10(12)7-6-8-4-2-3-5-9(8)11(13)14/h2-5,10H,6-7H2,1H3,(H,13,14)
InChI Key:
GLIUJGWGWXZRQR-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccccc1CCC(S(=O)(=O)C)Br
Properties
Complexity:
360
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
319.972g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
321.185g/mol
Monoisotopic Mass:
319.972g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
79.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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