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85030-41-7 | Benzoic acid,2-[3-(3-chlorophenyl)-1-methyl-2-triazen-1-yl]-5-[(dimethylamino)sulfonyl]-,sodium salt (1:1)
CAS No: 85030-41-7 Catalog No: AG004PY9 MDL No:
Product Description
Catalog Number:
AG004PY9
Chemical Name:
Benzoic acid,2-[3-(3-chlorophenyl)-1-methyl-2-triazen-1-yl]-5-[(dimethylamino)sulfonyl]-,sodium salt (1:1)
CAS Number:
85030-41-7
Molecular Formula:
C16H16ClN4NaO4S
Molecular Weight:
418.8304
IUPAC Name:
sodium;2-[(3-chloroanilino)-(methylideneamino)amino]-5-(dimethylsulfamoyl)benzoate
InChI:
InChI=1S/C16H17ClN4O4S.Na/c1-18-21(19-12-6-4-5-11(17)9-12)15-8-7-13(10-14(15)16(22)23)26(24,25)20(2)3;/h4-10,19H,1H2,2-3H3,(H,22,23);/q;+1/p-1
InChI Key:
OAXRSQDNVIZDAI-UHFFFAOYSA-M
SMILES:
C=NN(c1ccc(cc1C(=O)[O-])S(=O)(=O)N(C)C)Nc1cccc(c1)Cl.[Na+]
EC Number:
285-165-9
Properties
Complexity:
616
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
418.048g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
418.828g/mol
Monoisotopic Mass:
418.048g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
114A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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