ethyl 5-(4-chlorophenyl)-2-sulfonyl-pent-4-ynoate; methylbenzene

Systemtic Name: ethyl 5-(4-chlorophenyl)-2-sulfonyl-pent-4-ynoate; methylbenzene Openeye Name: ethyl 5-(4-chlorophenyl)-2-sulfonyl-pent-4-ynoate; toluene CAS Name: 5-(4-chlorophenyl)-2-sulfonyl-4-pentynoic acid ethyl ester; toluene IUPAC Name: ethyl 5-(4-chlorophenyl)-2-sulfonylpent-4-ynoate; toluene Traditional Name: 5-(4-chlorophenyl)-2-sulfonyl-pent-4-ynoic acid ethyl ester; toluene Formula: C20H19ClO4S MolecularWeight: 390.88046

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(=S(=O)=O)CC#CC1=CC=C(C=C1)Cl.CC1=CC=CC=C1

Isomeric SMILES

CCOC(=O)C(=S(=O)=O)CC#CC1=CC=C(C=C1)Cl.CC1=CC=CC=C1

InChI

InChI=1S/C13H11ClO4S.C7H8/c1-2-18-13(15)12(19(16)17)5-3-4-10-6-8-11(14)9-7-10;1-7-5-3-2-4-6-7/h6-9H,2,5H2,1H3;2-6H,1H3