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73855-50-2 | 1-Azabicyclo[2.2.2]octan-3-ol,3-(4-methylbenzenesulfonate), hydrochloride (1:1)
CAS No: 73855-50-2 Catalog No: AG005KAY MDL No:
Product Description
Catalog Number:
AG005KAY
Chemical Name:
1-Azabicyclo[2.2.2]octan-3-ol,3-(4-methylbenzenesulfonate), hydrochloride (1:1)
CAS Number:
73855-50-2
Molecular Formula:
C14H19NO3S
Molecular Weight:
281.3706
IUPAC Name:
1-azabicyclo[2.2.2]octan-3-yl 4-methylbenzenesulfonate;hydrochloride
InChI:
InChI=1S/C14H19NO3S.ClH/c1-11-2-4-13(5-3-11)19(16,17)18-14-10-15-8-6-12(14)7-9-15;/h2-5,12,14H,6-10H2,1H3;1H
InChI Key:
DUXKLZUKUZWKTF-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)OC1CN2CCC1CC2
NSC Number:
100762
Properties
Complexity:
401
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
317.085g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
317.828g/mol
Monoisotopic Mass:
317.085g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
55A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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