SUPLATAST TOSILATE

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII C9J89787U1

Structure

InChI Key DYZJXZOQQRXDLE-UHFFFAOYSA-O
Smiles CCOCC(O)COc1ccc(NC(=O)CC[S+](C)C)cc1.Cc2ccc(cc2)[S]([O-])(=O)=O
InChI
InChI=1S/C16H25NO4S/c1-4-20-11-14(18)12-21-15-7-5-13(6-8-15)17-16(19)9-10-22(2)3/h5-8,14,18H,4,9-12H2,1-3H3/p+1

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H26N1O4S1
Molecular Weight 328.16
AlogP 1.99
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 10.0
Polar Surface Area 72.53
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 94055-76-2
NORMAN SUSDAT
FDA SRS C9J89787U1
CONTENTS