ITA
Summary
| Name: | {4-[(CARBOXYMETHOXY)CARBONYL]-3,3-DIOXIDO-1-OXONAPHTHO[1,2-D]ISOTHIAZOL-2(1H)-YL}ACETIC ACID |
| Synonyms: | 2-CARBOXYMETHYL-1,3,3-TRIOXO-1,2-DIHYDRONAPHTHO[ 1,2-D]ISOTHIAZOLE-4-CARBOXYLIC ACID CARBOXYMETHYL ESTER |
| Formula: | C16 H11 N O9 S |
| Formal charge: | 0 |
| Formula weight: | 393.325 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | {4-[(carboxymethoxy)carbonyl]-3,3-dioxido-1-oxonaphtho[1,2-d]isothiazol-2(1H)-yl}acetic acid |
| OpenEye OEToolkits | 1.5.0 | 2-[4-(carboxymethyloxycarbonyl)-1,3,3-trioxo-naphtho[1,2-d][1,2]thiazol-2-yl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)COC(=O)c2cc1ccccc1c3c2S(=O)(=O)N(C3=O)CC(=O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | OC(=O)COC(=O)c1cc2ccccc2c3C(=O)N(CC(O)=O)[S](=O)(=O)c13 |
| SMILES | CACTVS | 3.341 | OC(=O)COC(=O)c1cc2ccccc2c3C(=O)N(CC(O)=O)[S](=O)(=O)c13 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc2c(c1)cc(c3c2C(=O)N(S3(=O)=O)CC(=O)O)C(=O)OCC(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc2c(c1)cc(c3c2C(=O)N(S3(=O)=O)CC(=O)O)C(=O)OCC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C16H11NO9S/c18-11(19)6-17-15(22)13-9-4-2-1-3-8(9)5-10(14(13)27(17,24)25)16(23)26-7-12(20)21/h1-5H,6-7H2,(H,18,19)(H,20,21) |
| InChIKey | InChI | 1.03 | IXLBOIRSEDMRPI-UHFFFAOYSA-N |
