200,000+ products from a single source!
sales@angenechem.com
Home > Other Building Blocks > 85959-57-5
85959-57-5 | Benzenesulfonic acid,2,2'-(1,2-ethenediyl)bis[5-[[2,5-dimethyl-4-[(4-sulfophenyl)azo]phenyl]azo]-(9CI)
CAS No: 85959-57-5 Catalog No: AG004MJB MDL No:
Product Description
Catalog Number:
AG004MJB
Chemical Name:
Benzenesulfonic acid,2,2'-(1,2-ethenediyl)bis[5-[[2,5-dimethyl-4-[(4-sulfophenyl)azo]phenyl]azo]-(9CI)
CAS Number:
85959-57-5
Molecular Formula:
C42H36N8O12S4
Molecular Weight:
973.0416
IUPAC Name:
5-[[2,5-dimethyl-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-[(E)-2-[4-[[2,5-dimethyl-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
InChI:
InChI=1S/C42H36N8O12S4/c1-25-21-39(27(3)19-37(25)47-43-31-11-15-35(16-12-31)63(51,52)53)49-45-33-9-7-29(41(23-33)65(57,58)59)5-6-30-8-10-34(24-42(30)66(60,61)62)46-50-40-22-26(2)38(20-28(40)4)48-44-32-13-17-36(18-14-32)64(54,55)56/h5-24H,1-4H3,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)/b6-5+,47-43?,48-44?,49-45?,50-46?
InChI Key:
SUDNYOWVYIZYQI-MHBSYKRXSA-N
SMILES:
Cc1cc(N=Nc2ccc(cc2)S(=O)(=O)O)c(cc1N=Nc1ccc(c(c1)S(=O)(=O)O)C=Cc1ccc(cc1S(=O)(=O)O)N=Nc1cc(C)c(cc1C)N=Nc1ccc(cc1)S(=O)(=O)O)C
EC Number:
289-052-5
Properties
Complexity:
2070
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
972.134g/mol
Formal Charge:
0
Heavy Atom Count:
66
Hydrogen Bond Acceptor Count:
20
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
973.034g/mol
Monoisotopic Mass:
972.134g/mol
Rotatable Bond Count:
14
Topological Polar Surface Area:
350A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.7
Related Products
Featured Products
© 2019 Angene International Limited. All rights Reserved.