[2-[3-chloranyl-5-(2-methylbutan-2-yl)phenyl]-1-oxidanyl-1-phosphono-ethyl]phosphonic acid

Systemtic Name: [2-[3-chloranyl-5-(2-methylbutan-2-yl)phenyl]-1-oxidanyl-1-phosphono-ethyl]phosphonic acid Openeye Name: [2-[3-chloro-5-(1,1-dimethylpropyl)phenyl]-1-hydroxy-1-phosphono-ethyl]phosphonic acid CAS Name: [2-[3-chloro-5-(2-methylbutan-2-yl)phenyl]-1-hydroxy-1-phosphonoethyl]phosphonic acid IUPAC Name: [2-[3-chloro-5-(2-methylbutan-2-yl)phenyl]-1-hydroxy-1-phosphonoethyl]phosphonic acid Traditional Name: [2-(3-tert-amyl-5-chloro-phenyl)-1-hydroxy-1-phosphono-ethyl]phosphonic acid Formula: C13H21ClO7P2 MolecularWeight: 386.702162

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)(C)C1=CC(=CC(=C1)CC(O)(P(=O)(O)O)P(=O)(O)O)Cl

Isomeric SMILES

CCC(C)(C)C1=CC(=CC(=C1)CC(O)(P(=O)(O)O)P(=O)(O)O)Cl

InChI

InChI=1S/C13H21ClO7P2/c1-4-12(2,3)10-5-9(6-11(14)7-10)8-13(15,22(16,17)18)23(19,20)21/h5-7,15H,4,8H2,1-3H3,(H2,16,17,18)(H2,19,20,21)