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67036-85-5 | 2-(4-diazoniophenyl)-6-methyl-1,3-benzothiazole-7-sulfonate
CAS No: 67036-85-5 Catalog No: AG006MLL MDL No:
Product Description
Catalog Number:
AG006MLL
Chemical Name:
2-(4-diazoniophenyl)-6-methyl-1,3-benzothiazole-7-sulfonate
CAS Number:
67036-85-5
Molecular Formula:
C14H9N3O3S2
Molecular Weight:
331.3696
IUPAC Name:
1-amino-4-hydroxy-2-[4-(2-oxopropoxy)phenoxy]anthracene-9,10-dione
InChI:
InChI=1S/C23H17NO6/c1-12(25)11-29-13-6-8-14(9-7-13)30-18-10-17(26)19-20(21(18)24)23(28)16-5-3-2-4-15(16)22(19)27/h2-10,26H,11,24H2,1H3
InChI Key:
QKSHXKRSGMVHSN-UHFFFAOYSA-N
SMILES:
N#[N+]c1ccc(cc1)c1nc2c(s1)c(c(cc2)C)S(=O)(=O)[O-]
EC Number:
266-555-8
Properties
Complexity:
673
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
403.106g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
403.39g/mol
Monoisotopic Mass:
403.106g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
116A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.2
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