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89311-69-3 | Benzoic acid, 4-(2-bromoethyl)-, 4-[(butylamino)sulfonyl]phenyl ester
CAS No: 89311-69-3 Catalog No: AG003YMG MDL No:
Product Description
Catalog Number:
AG003YMG
Chemical Name:
Benzoic acid, 4-(2-bromoethyl)-, 4-[(butylamino)sulfonyl]phenyl ester
CAS Number:
89311-69-3
Molecular Formula:
C19H22BrNO4S
Molecular Weight:
440.3513
IUPAC Name:
[4-(butylsulfamoyl)phenyl] 4-(2-bromoethyl)benzoate
InChI:
InChI=1S/C19H22BrNO4S/c1-2-3-14-21-26(23,24)18-10-8-17(9-11-18)25-19(22)16-6-4-15(5-7-16)12-13-20/h4-11,21H,2-3,12-14H2,1H3
InChI Key:
CTBCTDQDQKTXSA-UHFFFAOYSA-N
SMILES:
CCCCNS(=O)(=O)c1ccc(cc1)OC(=O)c1ccc(cc1)CCBr
Properties
Complexity:
518
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
439.045g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
440.352g/mol
Monoisotopic Mass:
439.045g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
80.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.6
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