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84522-08-7 | 1-Naphthalenesulfonicacid, 3-diazo-3,4-dihydro-4-oxo-, 1,1',1''-(4-benzoyl-1,2,3-benzenetriyl) ester
CAS No: 84522-08-7 Catalog No: AG004RZN MDL No:
Product Description
Catalog Number:
AG004RZN
Chemical Name:
1-Naphthalenesulfonicacid, 3-diazo-3,4-dihydro-4-oxo-, 1,1',1''-(4-benzoyl-1,2,3-benzenetriyl) ester
CAS Number:
84522-08-7
Molecular Formula:
C43H22N6O13S3
Molecular Weight:
926.8622
IUPAC Name:
4-[4-benzoyl-2,3-bis[(3-diazonio-4-oxidonaphthalen-1-yl)sulfonyloxy]phenoxy]sulfonyl-2-diazonionaphthalen-1-olate
InChI:
InChI=1S/C43H22N6O13S3/c44-47-31-20-35(24-12-4-7-15-27(24)39(31)51)63(54,55)60-34-19-18-30(38(50)23-10-2-1-3-11-23)42(61-64(56,57)36-21-32(48-45)40(52)28-16-8-5-13-25(28)36)43(34)62-65(58,59)37-22-33(49-46)41(53)29-17-9-6-14-26(29)37/h1-22H
InChI Key:
AZLPCAODPMJHMD-UHFFFAOYSA-N
SMILES:
[N-]=[N+]=C1C=C(c2c(C1=O)cccc2)S(=O)(=O)Oc1c(ccc(c1OS(=O)(=O)C1=CC(=[N+]=[N-])C(=O)c2c1cccc2)C(=O)c1ccccc1)OS(=O)(=O)C1=CC(=[N+]=[N-])C(=O)c2c1cccc2
EC Number:
283-004-7
Properties
Complexity:
2240
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
926.041g/mol
Formal Charge:
0
Heavy Atom Count:
65
Hydrogen Bond Acceptor Count:
16
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
926.858g/mol
Monoisotopic Mass:
926.041g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
326A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
13.2
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