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114967-11-2 | Benzenebutanamine, 4-methylbenzenesulfonate (1:1)
CAS No: 114967-11-2 Catalog No: AG000FHX MDL No:
Product Description
Catalog Number:
AG000FHX
Chemical Name:
Benzenebutanamine, 4-methylbenzenesulfonate (1:1)
CAS Number:
114967-11-2
Molecular Formula:
C17H23NO3S
Molecular Weight:
321.4344
IUPAC Name:
4-methylbenzenesulfonic acid;4-phenylbutan-1-amine
InChI:
InChI=1S/C10H15N.C7H8O3S/c11-9-5-4-8-10-6-2-1-3-7-10;1-6-2-4-7(5-3-6)11(8,9)10/h1-3,6-7H,4-5,8-9,11H2;2-5H,1H3,(H,8,9,10)
InChI Key:
GVKSFQKOSKZFKH-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)O.NCCCCc1ccccc1
Properties
Complexity:
291
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
321.14g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
321.435g/mol
Monoisotopic Mass:
321.14g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
88.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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