[3-[[(4-tert-butylphenyl)sulfonyl-propan-2-yl-amino]methyl]phenyl] ethanesulfonate

Systemtic Name: [3-[[(4-tert-butylphenyl)sulfonyl-propan-2-yl-amino]methyl]phenyl] ethanesulfonate Openeye Name: [3-[[(4-tert-butylphenyl)sulfonyl-isopropyl-amino]methyl]phenyl] ethanesulfonate CAS Name: ethanesulfonic acid [3-[[(4-tert-butylphenyl)sulfonyl-propan-2-ylamino]methyl]phenyl] ester IUPAC Name: [3-[[(4-tert-butylphenyl)sulfonyl-propan-2-ylamino]methyl]phenyl] ethanesulfonate Traditional Name: ethanesulfonic acid [3-[[(4-tert-butylphenyl)sulfonyl-isopropyl-amino]methyl]phenyl] ester Formula: C22H31NO5S2 MolecularWeight: 453.61524

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Descriptors Computed from Structure

Canonical SMILES:

CCS(=O)(=O)OC1=CC=CC(=C1)CN(C(C)C)S(=O)(=O)C2=CC=C(C=C2)C(C)(C)C

Isomeric SMILES

CCS(=O)(=O)OC1=CC=CC(=C1)CN(C(C)C)S(=O)(=O)C2=CC=C(C=C2)C(C)(C)C

InChI

InChI=1S/C22H31NO5S2/c1-7-29(24,25)28-20-10-8-9-18(15-20)16-23(17(2)3)30(26,27)21-13-11-19(12-14-21)22(4,5)6/h8-15,17H,7,16H2,1-6H3