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14613-34-4 | Benzenemethanamine, 4-methylbenzenesulfonate (1:1)
CAS No: 14613-34-4 Catalog No: AG001DQD MDL No:
Product Description
Catalog Number:
AG001DQD
Chemical Name:
Benzenemethanamine, 4-methylbenzenesulfonate (1:1)
CAS Number:
14613-34-4
Molecular Formula:
C14H17NO3S
Molecular Weight:
279.3547
IUPAC Name:
4-methylbenzenesulfonic acid;phenylmethanamine
InChI:
InChI=1S/C7H9N.C7H8O3S/c8-6-7-4-2-1-3-5-7;1-6-2-4-7(5-3-6)11(8,9)10/h1-5H,6,8H2;2-5H,1H3,(H,8,9,10)
InChI Key:
MZSSIGKFAKJZIK-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)O.NCc1ccccc1
Properties
Complexity:
262
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
279.093g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
279.354g/mol
Monoisotopic Mass:
279.093g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
88.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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