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116275-18-4 | 1-Piperazinepropanesulfonic acid, 4-phenyl-
CAS No: 116275-18-4 Catalog No: AG000C34 MDL No:
Product Description
Catalog Number:
AG000C34
Chemical Name:
1-Piperazinepropanesulfonic acid, 4-phenyl-
CAS Number:
116275-18-4
Molecular Formula:
C13H20N2O3S
Molecular Weight:
284.3745
IUPAC Name:
3-(4-phenylpiperazin-1-yl)propane-1-sulfonic acid
InChI:
InChI=1S/C13H20N2O3S/c16-19(17,18)12-4-7-14-8-10-15(11-9-14)13-5-2-1-3-6-13/h1-3,5-6H,4,7-12H2,(H,16,17,18)
InChI Key:
SCAJBFLPUGPTKW-UHFFFAOYSA-N
SMILES:
OS(=O)(=O)CCCN1CCN(CC1)c1ccccc1
Properties
Complexity:
353
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
284.119g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
284.374g/mol
Monoisotopic Mass:
284.119g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
69.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.2
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