BENZENESULFONYL FLUORIDE, 3-[[[5-HYDROXY-6-[[2-(METHYLSULFONYL)-4-NITROPHENYL]AZO]-1-NAPHTHALENYL]AMINO]SULFONYL]-

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5070280

Structure

InChI Key XLIIXVCJFYLNTH-UHFFFAOYSA-N
Smiles CS(=O)(=O)c1c(N/N=C/2C=Cc3c(cccc3NS(=O)(=O)c3cc(ccc3)S(=O)(=O)F)C2=O)ccc(c1)[N+](=O)[O-]
InChI
InChI=1S/C23H17FN4O9S3/c1-38(32,33)22-12-14(28(30)31)8-10-20(22)25-26-21-11-9-17-18(23(21)29)6-3-7-19(17)27-40(36,37)16-5-2-4-15(13-16)39(24,34)35/h2-13,25,27H,1H3/b26-21+

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H17F1N4O9S3
Molecular Weight 608.01
AlogP 3.13
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 199.05
Heavy Atoms 40.0

Cross References

Resources Reference
CAS NUMBER 65208-24-4
NORMAN SUSDAT
ChemSpider 7852174.0
CONTENTS