methyl 4-butyl-2-ethynyl-3-methylsulfonyl-benzoate

Systemtic Name: methyl 4-butyl-2-ethynyl-3-methylsulfonyl-benzoate Openeye Name: methyl 4-butyl-2-ethynyl-3-methylsulfonyl-benzoate CAS Name: 4-butyl-2-ethynyl-3-methylsulfonylbenzoic acid methyl ester IUPAC Name: methyl 4-butyl-2-ethynyl-3-methylsulfonylbenzoate Traditional Name: 4-butyl-2-ethynyl-3-mesyl-benzoic acid methyl ester Formula: C15H18O4S MolecularWeight: 294.36602

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=C(C(=C(C=C1)C(=O)OC)C#C)S(=O)(=O)C

Isomeric SMILES

CCCCC1=C(C(=C(C=C1)C(=O)OC)C#C)S(=O)(=O)C

InChI

InChI=1S/C15H18O4S/c1-5-7-8-11-9-10-13(15(16)19-3)12(6-2)14(11)20(4,17)18/h2,9-10H,5,7-8H2,1,3-4H3