3-[4-[3-azanyl-3-(hydroxymethyl)-4-phosphonato-butyl]-3-chloranyl-phenyl]sulfanylphenol

Systemtic Name: 3-[4-[3-azanyl-3-(hydroxymethyl)-4-phosphonato-butyl]-3-chloranyl-phenyl]sulfanylphenol Openeye Name: 3-[4-[3-amino-3-(hydroxymethyl)-4-phosphonato-butyl]-3-chloro-phenyl]sulfanylphenol CAS Name: 3-[[4-[3-amino-3-(hydroxymethyl)-4-phosphonatobutyl]-3-chlorophenyl]thio]phenol IUPAC Name: 3-[4-[3-amino-3-(hydroxymethyl)-4-phosphonatobutyl]-3-chlorophenyl]sulfanylphenol Traditional Name: 3-[[4-(3-amino-3-methylol-4-phosphonato-butyl)-3-chloro-phenyl]thio]phenol Formula: C17H19ClNO5PS-2 MolecularWeight: 415.828221

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)SC2=CC(=C(C=C2)CCC(CO)(CP(=O)([O-])[O-])N)Cl)O

Isomeric SMILES

C1=CC(=CC(=C1)SC2=CC(=C(C=C2)CCC(CO)(CP(=O)([O-])[O-])N)Cl)O

InChI

InChI=1S/C17H21ClNO5PS/c18-16-9-15(26-14-3-1-2-13(21)8-14)5-4-12(16)6-7-17(19,10-20)11-25(22,23)24/h1-5,8-9,20-21H,6-7,10-11,19H2,(H2,22,23,24)/p-2