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89311-67-1 | Benzoic acid, 4-(2-bromoethyl)-, 4-[(methylsulfonyl)amino]phenyl ester
CAS No: 89311-67-1 Catalog No: AG003YMH MDL No:
Product Description
Catalog Number:
AG003YMH
Chemical Name:
Benzoic acid, 4-(2-bromoethyl)-, 4-[(methylsulfonyl)amino]phenyl ester
CAS Number:
89311-67-1
Molecular Formula:
C16H16BrNO4S
Molecular Weight:
398.2715
IUPAC Name:
[4-(methanesulfonamido)phenyl] 4-(2-bromoethyl)benzoate
InChI:
InChI=1S/C16H16BrNO4S/c1-23(20,21)18-14-6-8-15(9-7-14)22-16(19)13-4-2-12(3-5-13)10-11-17/h2-9,18H,10-11H2,1H3
InChI Key:
GCESOGXBCSPTLG-UHFFFAOYSA-N
SMILES:
BrCCc1ccc(cc1)C(=O)Oc1ccc(cc1)NS(=O)(=O)C
Properties
Complexity:
475
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
396.998g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
398.271g/mol
Monoisotopic Mass:
396.998g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
80.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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