N-[3-(oxomethyl)-4-phenylsulfanylphenyl]-1-phenylmethanesulfonamide;yttrium(3+)

C20H16NO3S2Y+2 — CID 20757955

IUPACN-[3-(oxomethyl)-4-phenylsulfanylphenyl]-1-phenylmethanesulfonamide;yttrium(3+)
SMILESO=[C-]c1cc(NS(=O)(=O)Cc2ccccc2)ccc1Sc1ccccc1.[Y+3]
InChIInChI=1S/C20H16NO3S2.Y/c22-14-17-13-18(11-12-20(17)25-19-9-5-2-6-10-19)21-26(23,24)15-16-7-3-1-4-8-16;/h1-13,21H,15H2;/q-1;+3
InChIKeyMBPLYABLQNACSV-UHFFFAOYSA-N
MW471.39 g/mol
LogP4.24
Rot. Bonds7

About N-[3-(oxomethyl)-4-phenylsulfanylphenyl]-1-phenylmethanesulfonamide;yttrium(3+)

N-[3-(oxomethyl)-4-phenylsulfanylphenyl]-1-phenylmethanesulfonamide;yttrium(3+) (PubChem CID 20757955) has the molecular formula C20H16NO3S2Y+2 and a molecular weight of 471.39 g/mol. Its IUPAC name is N-[3-(oxomethyl)-4-phenylsulfanylphenyl]-1-phenylmethanesulfonamide;yttrium(3+).

Molecular Properties

Compound NameN-[3-(oxomethyl)-4-phenylsulfanylphenyl]-1-phenylmethanesulfonamide;yttrium(3+)
PubChem CID20757955
Molecular FormulaC20H16NO3S2Y+2
Molecular Weight471.39 g/mol
Exact Mass470.96
IUPAC NameN-[3-(oxomethyl)-4-phenylsulfanylphenyl]-1-phenylmethanesulfonamide;yttrium(3+)
SMILESO=[C-]c1cc(NS(=O)(=O)Cc2ccccc2)ccc1Sc1ccccc1.[Y+3]
InChIInChI=1S/C20H16NO3S2.Y/c22-14-17-13-18(11-12-20(17)25-19-9-5-2-6-10-19)21-26(23,24)15-16-7-3-1-4-8-16;/h1-13,21H,15H2;/q-1;+3
InChIKeyMBPLYABLQNACSV-UHFFFAOYSA-N
XLogP4.24
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.39
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(oxomethyl)-4-phenylsulfanylphenyl]-1-phenylmethanesulfonamide;yttrium(3+)?
The IUPAC name of N-[3-(oxomethyl)-4-phenylsulfanylphenyl]-1-phenylmethanesulfonamide;yttrium(3+) (CID 20757955) is N-[3-(oxomethyl)-4-phenylsulfanylphenyl]-1-phenylmethanesulfonamide;yttrium(3+).
What is the SMILES notation for N-[3-(oxomethyl)-4-phenylsulfanylphenyl]-1-phenylmethanesulfonamide;yttrium(3+)?
The canonical SMILES for N-[3-(oxomethyl)-4-phenylsulfanylphenyl]-1-phenylmethanesulfonamide;yttrium(3+) is O=[C-]c1cc(NS(=O)(=O)Cc2ccccc2)ccc1Sc1ccccc1.[Y+3].
What is the InChIKey of N-[3-(oxomethyl)-4-phenylsulfanylphenyl]-1-phenylmethanesulfonamide;yttrium(3+)?
The InChIKey is MBPLYABLQNACSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16NO3S2.Y/c22-14-17-13-18(11-12-20(17)25-19-9-5-2-6-10-19)21-26(23,24)15-16-7-3-1-4-8-16;/h1-13,21H,15H2;/q-1;+3.
What are the key properties of N-[3-(oxomethyl)-4-phenylsulfanylphenyl]-1-phenylmethanesulfonamide;yttrium(3+)?
N-[3-(oxomethyl)-4-phenylsulfanylphenyl]-1-phenylmethanesulfonamide;yttrium(3+) has a molecular weight of 471.39 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(oxomethyl)-4-phenylsulfanylphenyl]-1-phenylmethanesulfonamide;yttrium(3+) is sourced from PubChem (CID 20757955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).