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72066-77-4 | Benzoic acid,4-[[[3-[2-[2-hydroxy-3-[[(2-methoxyphenyl)amino]carbonyl]-1-naphthalenyl]diazenyl]-4-methylphenyl]sulfonyl]oxy]-,methyl ester
CAS No: 72066-77-4 Catalog No: AG005DAY MDL No:
Product Description
Catalog Number:
AG005DAY
Chemical Name:
Benzoic acid,4-[[[3-[2-[2-hydroxy-3-[[(2-methoxyphenyl)amino]carbonyl]-1-naphthalenyl]diazenyl]-4-methylphenyl]sulfonyl]oxy]-,methyl ester
CAS Number:
72066-77-4
Molecular Formula:
C33H27N3O8S
Molecular Weight:
625.6478
IUPAC Name:
methyl 4-[3-[[2-hydroxy-3-[(2-methoxyphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-4-methylphenyl]sulfonyloxybenzoate
InChI:
InChI=1S/C33H27N3O8S/c1-20-12-17-24(45(40,41)44-23-15-13-21(14-16-23)33(39)43-3)19-28(20)35-36-30-25-9-5-4-8-22(25)18-26(31(30)37)32(38)34-27-10-6-7-11-29(27)42-2/h4-19,37H,1-3H3,(H,34,38)
InChI Key:
JZUDMLNXWNHULI-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(cc1)OS(=O)(=O)c1ccc(c(c1)N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1ccccc1OC)C
EC Number:
276-315-4
Properties
Complexity:
1140
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
625.152g/mol
Formal Charge:
0
Heavy Atom Count:
45
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
625.652g/mol
Monoisotopic Mass:
625.152g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
161A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.3
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