BENZENESULFONIC ACID, 4-[[4-[[2-METHYL-4-[[(4-METHYLPHENYL)SULFONYL]OXY]PHENYL]AZO]PHENYL]AMINO]-3-NITRO-

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1068776

Structure

InChI Key KGSAVDJVMKFBJP-UHFFFAOYSA-N
Smiles Cc1ccc(cc1)S(=O)(=O)Oc1cc(C)c(cc1)N=Nc1ccc(Nc2c(cc(cc2)S(=O)(=O)O)[N+](=O)[O-])cc1
InChI
InChI=1S/C26H22N4O8S2/c1-17-3-10-22(11-4-17)40(36,37)38-21-9-13-24(18(2)15-21)29-28-20-7-5-19(6-8-20)27-25-14-12-23(39(33,34)35)16-26(25)30(31)32/h3-16,27H,1-2H3,(H,33,34,35)/b29-28-

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H22N4O8S2
Molecular Weight 582.09
AlogP 6.39
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 177.63
Heavy Atoms 40.0

Cross References

Resources Reference
CAS NUMBER 52636-61-0
NORMAN SUSDAT
PubChem 104268
ChemSpider 94131.0
CONTENTS