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137668-92-9 | Benzoic acid, 2,4-bis[[(4-methylphenyl)sulfonyl]oxy]-, methyl ester
CAS No: 137668-92-9 Catalog No: AG0013P1 MDL No:
Product Description
Catalog Number:
AG0013P1
Chemical Name:
Benzoic acid, 2,4-bis[[(4-methylphenyl)sulfonyl]oxy]-, methyl ester
CAS Number:
137668-92-9
Molecular Formula:
C22H20O8S2
Molecular Weight:
476.5194
IUPAC Name:
methyl 2,4-bis-(4-methylphenyl)sulfonyloxybenzoate
InChI:
InChI=1S/C22H20O8S2/c1-15-4-9-18(10-5-15)31(24,25)29-17-8-13-20(22(23)28-3)21(14-17)30-32(26,27)19-11-6-16(2)7-12-19/h4-14H,1-3H3
InChI Key:
PLKYRQWFJIEHBB-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(cc1OS(=O)(=O)c1ccc(cc1)C)OS(=O)(=O)c1ccc(cc1)C
Properties
Complexity:
826
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
476.06g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
476.514g/mol
Monoisotopic Mass:
476.06g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
130A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.7
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