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849623-27-4 | Benzenamine, 2-[(2-ethylhexyl)thio]-, 4-methylbenzenesulfonate
CAS No: 849623-27-4 Catalog No: AG004R7S MDL No:
Product Description
Catalog Number:
AG004R7S
Chemical Name:
Benzenamine, 2-[(2-ethylhexyl)thio]-, 4-methylbenzenesulfonate
CAS Number:
849623-27-4
Molecular Formula:
C21H31NO3S2
Molecular Weight:
409.6057
IUPAC Name:
2-(2-ethylhexylsulfanyl)aniline;4-methylbenzenesulfonic acid
InChI:
InChI=1S/C14H23NS.C7H8O3S/c1-3-5-8-12(4-2)11-16-14-10-7-6-9-13(14)15;1-6-2-4-7(5-3-6)11(8,9)10/h6-7,9-10,12H,3-5,8,11,15H2,1-2H3;2-5H,1H3,(H,8,9,10)
InChI Key:
SVQOMCLWFRVFGA-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)O.CCCCC(CSc1ccccc1N)CC
Properties
Complexity:
378
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
409.175g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
409.603g/mol
Monoisotopic Mass:
409.175g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
114A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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