Keyword(s): Human Metabolites
Molecule Category Free-form
UNII MF9KR9FH4U
EPA CompTox DTXSID50231504

Structure

InChI Key AEYNFHFXCAPUQI-UHFFFAOYSA-N
Smiles Cc1ccc(cc1)S(=O)(=O)Nc1c2C(=O)c3c(c(Cl)ccc3)C(=O)c2ccc1
InChI
InChI=1S/C21H14ClNO4S/c1-12-8-10-13(11-9-12)28(26,27)23-17-7-3-5-15-19(17)21(25)14-4-2-6-16(22)18(14)20(15)24/h2-11,23H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H14Cl1N1O4S1
Molecular Weight 411.03
AlogP 4.22
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 80.31
Heavy Atoms 28.0

Cross References

Resources Reference
CAS NUMBER 82-14-4
NORMAN SUSDAT
FDA SRS MF9KR9FH4U
PubChem 66499
ChemSpider 59870.0