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1235567-12-0 | Benzoic acid, 3-[4-(methylsulfonyl)phenoxy]-5-[[(trifluoromethyl)sulfonyl]oxy]-, methyl ester
CAS No: 1235567-12-0 Catalog No: AG000KSH MDL No:
Product Description
Catalog Number:
AG000KSH
Chemical Name:
Benzoic acid, 3-[4-(methylsulfonyl)phenoxy]-5-[[(trifluoromethyl)sulfonyl]oxy]-, methyl ester
CAS Number:
1235567-12-0
Molecular Formula:
C16H13F3O8S2
Molecular Weight:
454.3948
IUPAC Name:
methyl 3-(4-methylsulfonylphenoxy)-5-(trifluoromethylsulfonyloxy)benzoate
InChI:
InChI=1S/C16H13F3O8S2/c1-25-15(20)10-7-12(9-13(8-10)27-29(23,24)16(17,18)19)26-11-3-5-14(6-4-11)28(2,21)22/h3-9H,1-2H3
InChI Key:
QAKUEYUHXYGJLX-UHFFFAOYSA-N
SMILES:
COC(=O)c1cc(Oc2ccc(cc2)S(=O)(=O)C)cc(c1)OS(=O)(=O)C(F)(F)F
Properties
Complexity:
775
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
454g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
454.387g/mol
Monoisotopic Mass:
454g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
130A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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