NX5
Summary
| Name: | 2-[(3,4-dichlorobenzyl)sulfanyl]benzoic acid |
| Formula: | C14 H10 Cl2 O2 S |
| Formal charge: | 0 |
| Formula weight: | 313.199 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-[(3,4-dichlorobenzyl)sulfanyl]benzoic acid |
| OpenEye OEToolkits | 1.7.0 | 2-[(3,4-dichlorophenyl)methylsulfanyl]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1ccc(cc1Cl)CSc2ccccc2C(=O)O |
| SMILES_CANONICAL | CACTVS | 3.370 | OC(=O)c1ccccc1SCc2ccc(Cl)c(Cl)c2 |
| SMILES | CACTVS | 3.370 | OC(=O)c1ccccc1SCc2ccc(Cl)c(Cl)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1ccc(c(c1)C(=O)O)SCc2ccc(c(c2)Cl)Cl |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1ccc(c(c1)C(=O)O)SCc2ccc(c(c2)Cl)Cl |
| InChI | InChI | 1.03 | InChI=1S/C14H10Cl2O2S/c15-11-6-5-9(7-12(11)16)8-19-13-4-2-1-3-10(13)14(17)18/h1-7H,8H2,(H,17,18) |
| InChIKey | InChI | 1.03 | FKRTWCFFXQWRCJ-UHFFFAOYSA-N |
