methanesulfonic acid; 4-octoxy-3-(phenylsulfanylmethyl)aniline

Systemtic Name: methanesulfonic acid; 4-octoxy-3-(phenylsulfanylmethyl)aniline Openeye Name: methanesulfonic acid; 4-octoxy-3-(phenylsulfanylmethyl)aniline CAS Name: methanesulfonic acid; 4-octoxy-3-[(phenylthio)methyl]aniline IUPAC Name: methanesulfonic acid; 4-octoxy-3-(phenylsulfanylmethyl)aniline Traditional Name: mesylic acid; [4-octoxy-3-[(phenylthio)methyl]phenyl]amine Formula: C22H33NO4S2 MolecularWeight: 439.63172

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCOC1=C(C=C(C=C1)N)CSC2=CC=CC=C2.CS(=O)(=O)O

Isomeric SMILES

CCCCCCCCOC1=C(C=C(C=C1)N)CSC2=CC=CC=C2.CS(=O)(=O)O

InChI

InChI=1S/C21H29NOS.CH4O3S/c1-2-3-4-5-6-10-15-23-21-14-13-19(22)16-18(21)17-24-20-11-8-7-9-12-20;1-5(2,3)4/h7-9,11-14,16H,2-6,10,15,17,22H2,1H3;1H3,(H,2,3,4)