U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry RACEMIC
Molecular Formula C13H18ClN3O8S2
Molecular Weight 443.88
Optical Activity ( + / - )
Defined Stereocenters 0 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of KS-119

SMILES

CC(OC(=O)N(N(CCCl)S(C)(=O)=O)S(C)(=O)=O)C1=CC=C(C=C1)[N+]([O-])=O

InChI

InChIKey=DEZODTPLVNXUTD-UHFFFAOYSA-N
InChI=1S/C13H18ClN3O8S2/c1-10(11-4-6-12(7-5-11)17(19)20)25-13(18)16(27(3,23)24)15(9-8-14)26(2,21)22/h4-7,10H,8-9H2,1-3H3

HIDE SMILES / InChI

Molecular Formula C13H18ClN3O8S2
Molecular Weight 443.88
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry RACEMIC
Additional Stereochemistry No
Defined Stereocenters 0 / 1
E/Z Centers 0
Optical Activity ( + / - )

Approval Year

Substance Class Chemical
Record UNII
P88JL9P99P
Record Status Validated (UNII)
Record Version