056
Summary
| Name: | 3-[(2,4-DICHLOROPHENYL)METHYLSULFANYLMETHYL]BENZOIC ACID |
| Formula: | C15 H12 Cl2 O2 S |
| Formal charge: | 0 |
| Formula weight: | 327.226 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-{[(2,4-dichlorobenzyl)sulfanyl]methyl}benzoic acid |
| OpenEye OEToolkits | 1.9.2 | 3-[(2,4-dichlorophenyl)methylsulfanylmethyl]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1cc(Cl)ccc1CSCc2cccc(C(=O)O)c2 |
| InChI | InChI | 1.03 | InChI=1S/C15H12Cl2O2S/c16-13-5-4-12(14(17)7-13)9-20-8-10-2-1-3-11(6-10)15(18)19/h1-7H,8-9H2,(H,18,19) |
| InChIKey | InChI | 1.03 | HGKCARZTNCHYIF-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1cccc(CSCc2ccc(Cl)cc2Cl)c1 |
| SMILES | CACTVS | 3.385 | OC(=O)c1cccc(CSCc2ccc(Cl)cc2Cl)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc(cc(c1)C(=O)O)CSCc2ccc(cc2Cl)Cl |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1cc(cc(c1)C(=O)O)CSCc2ccc(cc2Cl)Cl |
