SOLASULFONE

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII H12JE4313S
EPA CompTox DTXSID50927894

Structure

InChI Key WAGUNVVOQBKLDL-UHFFFAOYSA-J
Smiles [Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C(NC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)NC(CC(C=3C=CC=CC3)S(=O)(=O)[O-])S(=O)(=O)[O-])CC(C=4C=CC=CC4)S(=O)(=O)[O-]
InChI
InChI=1/C30H32N2O14S5.4Na/c33-47(34,25-15-11-23(12-16-25)31-29(50(41,42)43)19-27(48(35,36)37)21-7-3-1-4-8-21)26-17-13-24(14-18-26)32-30(51(44,45)46)20-28(49(38,39)40)22-9-5-2-6-10-22;;;;/h1-18,27-32H,19-20H2,(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H32N2O14S5
Molecular Weight 891.97
AlogP -9.55
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 16.0
Polar Surface Area 287.0
Heavy Atoms 55.0

Cross References

Resources Reference
CAS NUMBER 133-65-3
NORMAN SUSDAT
FDA SRS H12JE4313S
PubChem 8627
CONTENTS