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75722-30-4 | 7-Benzothiazolesulfonic acid, 2,2'-(azodi-4,1-phenylene)bis[6-methyl-
CAS No: 75722-30-4 Catalog No: AG008PJ5 MDL No:
Product Description
Catalog Number:
AG008PJ5
Chemical Name:
7-Benzothiazolesulfonic acid, 2,2'-(azodi-4,1-phenylene)bis[6-methyl-
CAS Number:
75722-30-4
Molecular Formula:
C28H20N4O6S4
Molecular Weight:
636.7416
IUPAC Name:
6-methyl-2-[4-[[4-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)phenyl]diazenyl]phenyl]-1,3-benzothiazole-7-sulfonic acid
InChI:
InChI=1S/C28H20N4O6S4/c1-15-3-13-21-23(25(15)41(33,34)35)39-27(29-21)17-5-9-19(10-6-17)31-32-20-11-7-18(8-12-20)28-30-22-14-4-16(2)26(24(22)40-28)42(36,37)38/h3-14H,1-2H3,(H,33,34,35)(H,36,37,38)
InChI Key:
PYBFBYFQKQKBCP-UHFFFAOYSA-N
SMILES:
Cc1ccc2c(c1S(=O)(=O)O)sc(n2)c1ccc(cc1)N=Nc1ccc(cc1)c1nc2c(s1)c(c(cc2)C)S(=O)(=O)O
Properties
Complexity:
1100
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
636.027g/mol
Formal Charge:
0
Heavy Atom Count:
42
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
636.73g/mol
Monoisotopic Mass:
636.027g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
233A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.2
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