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Home > Nitro Compounds > 93892-27-4
93892-27-4 | 5-[(2-HYDROXY-5-METHYLPHENYL)AZO]-2-[2-(4-NITRO-2-SULFOPHENYL)VINYL]BENZENESULFONIC ACID
CAS No: 93892-27-4 Catalog No: AG00H8F1 MDL No:
Product Description
Catalog Number:
AG00H8F1
Chemical Name:
5-[(2-HYDROXY-5-METHYLPHENYL)AZO]-2-[2-(4-NITRO-2-SULFOPHENYL)VINYL]BENZENESULFONIC ACID
CAS Number:
93892-27-4
Molecular Formula:
C21H17N3O9S2
Molecular Weight:
519.5044
IUPAC Name:
5-[(2-hydroxy-5-methylphenyl)diazenyl]-2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid
InChI:
InChI=1S/C21H17N3O9S2/c1-13-2-9-19(25)18(10-13)23-22-16-7-5-14(20(11-16)34(28,29)30)3-4-15-6-8-17(24(26)27)12-21(15)35(31,32)33/h2-12,25H,1H3,(H,28,29,30)(H,31,32,33)/b4-3+,23-22?
InChI Key:
CYPTVFMYUBJWES-HPOMVFMNSA-N
SMILES:
Cc1ccc(c(c1)N=Nc1ccc(c(c1)S(=O)(=O)O)C=Cc1ccc(cc1S(=O)(=O)O)[N+](=O)[O-])O
EC Number:
299-509-0
Properties
Complexity:
1010
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
519.041g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
519.499g/mol
Monoisotopic Mass:
519.041g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
216A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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