3-[bis(methylsulfanyl)methyl]-2-chloranyl-4-methylsulfonyl-benzoic acid

Systemtic Name: 3-[bis(methylsulfanyl)methyl]-2-chloranyl-4-methylsulfonyl-benzoic acid Openeye Name: 3-[bis(methylsulfanyl)methyl]-2-chloro-4-methylsulfonyl-benzoic acid CAS Name: 3-[bis(methylthio)methyl]-2-chloro-4-methylsulfonylbenzoic acid IUPAC Name: 3-[bis(methylsulfanyl)methyl]-2-chloro-4-methylsulfonylbenzoic acid Traditional Name: 3-[bis(methylthio)methyl]-2-chloro-4-mesyl-benzoic acid Formula: C11H13ClO4S3 MolecularWeight: 340.86652

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CSC(C1=C(C=CC(=C1Cl)C(=O)O)S(=O)(=O)C)SC

Isomeric SMILES

CSC(C1=C(C=CC(=C1Cl)C(=O)O)S(=O)(=O)C)SC

InChI

InChI=1S/C11H13ClO4S3/c1-17-11(18-2)8-7(19(3,15)16)5-4-6(9(8)12)10(13)14/h4-5,11H,1-3H3,(H,13,14)