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89311-66-0 | Benzoic acid, 4-(2-bromoethyl)-, 4-[(phenylsulfonyl)amino]phenyl ester
CAS No: 89311-66-0 Catalog No: AG0040FY MDL No:
Product Description
Catalog Number:
AG0040FY
Chemical Name:
Benzoic acid, 4-(2-bromoethyl)-, 4-[(phenylsulfonyl)amino]phenyl ester
CAS Number:
89311-66-0
Molecular Formula:
C21H18BrNO4S
Molecular Weight:
460.3409
IUPAC Name:
[4-(benzenesulfonamido)phenyl] 4-(2-bromoethyl)benzoate
InChI:
InChI=1S/C21H18BrNO4S/c22-15-14-16-6-8-17(9-7-16)21(24)27-19-12-10-18(11-13-19)23-28(25,26)20-4-2-1-3-5-20/h1-13,23H,14-15H2
InChI Key:
ZBPSTJNSIYRVKH-UHFFFAOYSA-N
SMILES:
BrCCc1ccc(cc1)C(=O)Oc1ccc(cc1)NS(=O)(=O)c1ccccc1
Properties
Complexity:
584
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
459.014g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
460.342g/mol
Monoisotopic Mass:
459.014g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
80.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.9
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