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157069-50-6 | Benzoic acid, 4-chloro-3-(methylsulfonyl)-, methyl ester
CAS No: 157069-50-6 Catalog No: AG001P6L MDL No:
Product Description
Catalog Number:
AG001P6L
Chemical Name:
Benzoic acid, 4-chloro-3-(methylsulfonyl)-, methyl ester
CAS Number:
157069-50-6
Molecular Formula:
C9H9ClO4S
Molecular Weight:
248.6834
IUPAC Name:
methyl 4-chloro-3-methylsulfonylbenzoate
InChI:
InChI=1S/C9H9ClO4S/c1-14-9(11)6-3-4-7(10)8(5-6)15(2,12)13/h3-5H,1-2H3
InChI Key:
NLPRXDKTULOVCK-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(c(c1)S(=O)(=O)C)Cl
Properties
Complexity:
333
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
247.991g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
248.677g/mol
Monoisotopic Mass:
247.991g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
68.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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