2-[6-(3,4,5-triphenylpyrazol-1-yl)hexylsulfinyl]ethanoate hydrate

Systemtic Name: 2-[6-(3,4,5-triphenylpyrazol-1-yl)hexylsulfinyl]ethanoate hydrate Openeye Name: 2-[6-(3,4,5-triphenylpyrazol-1-yl)hexylsulfinyl]acetate hydrate CAS Name: 2-[6-(3,4,5-triphenyl-1-pyrazolyl)hexylsulfinyl]acetate hydrate IUPAC Name: 2-[6-(3,4,5-triphenylpyrazol-1-yl)hexylsulfinyl]acetate hydrate Traditional Name: 2-[6-(3,4,5-triphenylpyrazol-1-yl)hexylsulfinyl]acetate hydrate Formula: C29H31N2O4S- MolecularWeight: 503.63244

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C2=C(N(N=C2C3=CC=CC=C3)CCCCCCS(=O)CC(=O)[O-])C4=CC=CC=C4.O

Isomeric SMILES

C1=CC=C(C=C1)C2=C(N(N=C2C3=CC=CC=C3)CCCCCCS(=O)CC(=O)[O-])C4=CC=CC=C4.O

InChI

InChI=1S/C29H30N2O3S.H2O/c32-26(33)22-35(34)21-13-2-1-12-20-31-29(25-18-10-5-11-19-25)27(23-14-6-3-7-15-23)28(30-31)24-16-8-4-9-17-24;/h3-11,14-19H,1-2,12-13,20-22H2,(H,32,33);1H2/p-1