2-[(4-but-2-ynoxyphenyl)sulfonyl-methyl-amino]-5-iodanyl-3-methyl-benzoic acid

Systemtic Name: 2-[(4-but-2-ynoxyphenyl)sulfonyl-methyl-amino]-5-iodanyl-3-methyl-benzoic acid Openeye Name: 2-[(4-but-2-ynoxyphenyl)sulfonyl-methyl-amino]-5-iodo-3-methyl-benzoic acid CAS Name: 2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-5-iodo-3-methylbenzoic acid IUPAC Name: 2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-5-iodo-3-methylbenzoic acid Traditional Name: 2-[(4-but-2-ynoxyphenyl)sulfonyl-methyl-amino]-5-iodo-3-methyl-benzoic acid Formula: C19H18INO5S MolecularWeight: 499.31939

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC#CCOC1=CC=C(C=C1)S(=O)(=O)N(C)C2=C(C=C(C=C2C(=O)O)I)C

Isomeric SMILES

CC#CCOC1=CC=C(C=C1)S(=O)(=O)N(C)C2=C(C=C(C=C2C(=O)O)I)C

InChI

InChI=1S/C19H18INO5S/c1-4-5-10-26-15-6-8-16(9-7-15)27(24,25)21(3)18-13(2)11-14(20)12-17(18)19(22)23/h6-9,11-12H,10H2,1-3H3,(H,22,23)