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117354-64-0 | Benzeneethanesulfonic acid, β-(aminomethyl)-4-chloro-β-hydroxy-
CAS No: 117354-64-0 Catalog No: AG000E5E MDL No:
Product Description
Catalog Number:
AG000E5E
Chemical Name:
Benzeneethanesulfonic acid, β-(aminomethyl)-4-chloro-β-hydroxy-
CAS Number:
117354-64-0
Molecular Formula:
C9H12ClNO4S
Molecular Weight:
265.7139
IUPAC Name:
3-amino-2-(4-chlorophenyl)-2-hydroxypropane-1-sulfonic acid
InChI:
InChI=1S/C9H12ClNO4S/c10-8-3-1-7(2-4-8)9(12,5-11)6-16(13,14)15/h1-4,12H,5-6,11H2,(H,13,14,15)
InChI Key:
WBSMZVIMANOCNX-UHFFFAOYSA-N
SMILES:
NCC(c1ccc(cc1)Cl)(CS(=O)(=O)O)O
Properties
Complexity:
321
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
265.018g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
265.708g/mol
Monoisotopic Mass:
265.018g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
109A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-2.8
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