BENZENESULFONIC ACID, 2-[BIS[4-[ETHYL[(3-SULFOPHENYL)METHYL]AMINO]PHENYL]METHYL]-

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID8071198

Structure

InChI Key QNOYBCOEQMOHFR-UHFFFAOYSA-N
Smiles [Na+].[Na+].CCN(Cc1cccc(c1)[S]([O-])(=O)=O)c2ccc(cc2)[C+](c3ccc(cc3)N(CC)Cc4cccc(c4)[S]([O-])(=O)=O)c5ccccc5[S]([O-])(=O)=O
InChI
InChI=1S/C37H38N2O9S3/c1-3-38(25-27-9-7-11-33(23-27)49(40,41)42)31-19-15-29(16-20-31)37(35-13-5-6-14-36(35)51(46,47)48)30-17-21-32(22-18-30)39(4-2)26-28-10-8-12-34(24-28)50(43,44)45/h5-24,37H,3-4,25-26H2,1-2H3,(H,40,41,42)(H,43,44,45)(H,46,47,48)

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H38N2O9S3
Molecular Weight 750.17
AlogP 6.66
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 14.0
Polar Surface Area 169.59
Heavy Atoms 51.0

Cross References

Resources Reference
CAS NUMBER 68155-73-7
NORMAN SUSDAT
PubChem 109671
ChemSpider 98560.0
CONTENTS