4-chloranyl-N-octan-3-yl-benzamide; 4-methylbenzenesulfonic acid

Systemtic Name: 4-chloranyl-N-octan-3-yl-benzamide; 4-methylbenzenesulfonic acid Openeye Name: 4-chloro-N-(1-ethylhexyl)benzamide; 4-methylbenzenesulfonic acid CAS Name: 4-chloro-N-octan-3-ylbenzamide; 4-methylbenzenesulfonic acid IUPAC Name: 4-chloro-N-octan-3-ylbenzamide; 4-methylbenzenesulfonic acid Traditional Name: 4-chloro-N-(1-ethylhexyl)benzamide; tosylic acid Formula: C22H30ClNO4S MolecularWeight: 439.9959

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCC(CC)NC(=O)C1=CC=C(C=C1)Cl.CC1=CC=C(C=C1)S(=O)(=O)O

Isomeric SMILES

CCCCCC(CC)NC(=O)C1=CC=C(C=C1)Cl.CC1=CC=C(C=C1)S(=O)(=O)O

InChI

InChI=1S/C15H22ClNO.C7H8O3S/c1-3-5-6-7-14(4-2)17-15(18)12-8-10-13(16)11-9-12;1-6-2-4-7(5-3-6)11(8,9)10/h8-11,14H,3-7H2,1-2H3,(H,17,18);2-5H,1H3,(H,8,9,10)