[1-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-2-phenyl-ethyl]phosphonic acid

Systemtic Name: [1-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-2-phenyl-ethyl]phosphonic acid Openeye Name: [1-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-2-phenyl-ethyl]phosphonic acid CAS Name: [1-[[2-(hexylthio)-1,3-benzothiazol-6-yl]sulfonylamino]-2-phenylethyl]phosphonic acid IUPAC Name: [1-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-2-phenylethyl]phosphonic acid Traditional Name: [1-[[2-(hexylthio)-1,3-benzothiazol-6-yl]sulfonylamino]-2-phenyl-ethyl]phosphonic acid Formula: C21H27N2O5PS3 MolecularWeight: 514.618241

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCSC1=NC2=C(S1)C=C(C=C2)S(=O)(=O)NC(CC3=CC=CC=C3)P(=O)(O)O

Isomeric SMILES

CCCCCCSC1=NC2=C(S1)C=C(C=C2)S(=O)(=O)NC(CC3=CC=CC=C3)P(=O)(O)O

InChI

InChI=1S/C21H27N2O5PS3/c1-2-3-4-8-13-30-21-22-18-12-11-17(15-19(18)31-21)32(27,28)23-20(29(24,25)26)14-16-9-6-5-7-10-16/h5-7,9-12,15,20,23H,2-4,8,13-14H2,1H3,(H2,24,25,26)