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819864-41-0 | 1-Propanesulfonic acid, 3-[(1-cyano-1-methyl-2-phenylethyl)amino]-
CAS No: 819864-41-0 Catalog No: AG005ETJ MDL No:
Product Description
Catalog Number:
AG005ETJ
Chemical Name:
1-Propanesulfonic acid, 3-[(1-cyano-1-methyl-2-phenylethyl)amino]-
CAS Number:
819864-41-0
Molecular Formula:
C13H18N2O3S
Molecular Weight:
282.3586
IUPAC Name:
3-[(2-cyano-1-phenylpropan-2-yl)amino]propane-1-sulfonic acid
InChI:
InChI=1S/C13H18N2O3S/c1-13(11-14,10-12-6-3-2-4-7-12)15-8-5-9-19(16,17)18/h2-4,6-7,15H,5,8-10H2,1H3,(H,16,17,18)
InChI Key:
JTXXQHKRNNSILF-UHFFFAOYSA-N
SMILES:
N#CC(Cc1ccccc1)(NCCCS(=O)(=O)O)C
Properties
Complexity:
415
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
282.104g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
282.358g/mol
Monoisotopic Mass:
282.104g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
98.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.3
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