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114644-05-2 | 1-Naphthalenesulfonic acid, 5-(dimethylamino)-, 2,4-dinitrophenyl ester
CAS No: 114644-05-2 Catalog No: AG000EWF MDL No:
Product Description
Catalog Number:
AG000EWF
Chemical Name:
1-Naphthalenesulfonic acid, 5-(dimethylamino)-, 2,4-dinitrophenyl ester
CAS Number:
114644-05-2
Molecular Formula:
C18H15N3O7S
Molecular Weight:
417.3926
IUPAC Name:
(2,4-dinitrophenyl) 5-(dimethylamino)naphthalene-1-sulfonate
InChI:
InChI=1S/C18H15N3O7S/c1-19(2)15-7-3-6-14-13(15)5-4-8-18(14)29(26,27)28-17-10-9-12(20(22)23)11-16(17)21(24)25/h3-11H,1-2H3
InChI Key:
SDKYTICSNZDKEI-UHFFFAOYSA-N
SMILES:
CN(c1cccc2c1cccc2S(=O)(=O)Oc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])C
Properties
Complexity:
712
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
417.063g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
417.392g/mol
Monoisotopic Mass:
417.063g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
147A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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