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89311-70-6 | Benzoic acid, 4-(2-bromoethyl)-, 4-[(propylsulfonyl)amino]phenyl ester
CAS No: 89311-70-6 Catalog No: AG003YMF MDL No:
Product Description
Catalog Number:
AG003YMF
Chemical Name:
Benzoic acid, 4-(2-bromoethyl)-, 4-[(propylsulfonyl)amino]phenyl ester
CAS Number:
89311-70-6
Molecular Formula:
C18H20BrNO4S
Molecular Weight:
426.3247
IUPAC Name:
[4-(propylsulfonylamino)phenyl] 4-(2-bromoethyl)benzoate
InChI:
InChI=1S/C18H20BrNO4S/c1-2-13-25(22,23)20-16-7-9-17(10-8-16)24-18(21)15-5-3-14(4-6-15)11-12-19/h3-10,20H,2,11-13H2,1H3
InChI Key:
IWPGAQCQXQSZNC-UHFFFAOYSA-N
SMILES:
CCCS(=O)(=O)Nc1ccc(cc1)OC(=O)c1ccc(cc1)CCBr
Properties
Complexity:
504
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
425.03g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
426.325g/mol
Monoisotopic Mass:
425.03g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
80.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.2
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