sodium benzylsulfanyl-[(4-phenylphenyl)methylamino]phosphinate

C20H19NNaO2PS — CID 71652937

IUPACsodium benzylsulfanyl-[(4-phenylphenyl)methylamino]phosphinate
SMILESO=P([O-])(NCc1ccc(-c2ccccc2)cc1)SCc1ccccc1.[Na+]
InChIInChI=1S/C20H20NO2PS.Na/c22-24(23,25-16-18-7-3-1-4-8-18)21-15-17-11-13-20(14-12-17)19-9-5-2-6-10-19;/h1-14H,15-16H2,(H2,21,22,23);/q;+1/p-1
InChIKeyIFAIBVIUAJLILR-UHFFFAOYSA-M
MW391.41 g/mol
LogP1.85
Rot. Bonds7

About sodium benzylsulfanyl-[(4-phenylphenyl)methylamino]phosphinate

sodium benzylsulfanyl-[(4-phenylphenyl)methylamino]phosphinate (PubChem CID 71652937) has the molecular formula C20H19NNaO2PS and a molecular weight of 391.41 g/mol. Its IUPAC name is sodium benzylsulfanyl-[(4-phenylphenyl)methylamino]phosphinate.

Molecular Properties

Compound Namesodium benzylsulfanyl-[(4-phenylphenyl)methylamino]phosphinate
PubChem CID71652937
Molecular FormulaC20H19NNaO2PS
Molecular Weight391.41 g/mol
Exact Mass391.08
IUPAC Namesodium benzylsulfanyl-[(4-phenylphenyl)methylamino]phosphinate
SMILESO=P([O-])(NCc1ccc(-c2ccccc2)cc1)SCc1ccccc1.[Na+]
InChIInChI=1S/C20H20NO2PS.Na/c22-24(23,25-16-18-7-3-1-4-8-18)21-15-17-11-13-20(14-12-17)19-9-5-2-6-10-19;/h1-14H,15-16H2,(H2,21,22,23);/q;+1/p-1
InChIKeyIFAIBVIUAJLILR-UHFFFAOYSA-M
XLogP1.85
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Methylbenzyl ammonium diphenylphosphinate
CID 139062444
N-benzhydryl-(2-phenylethyl)phosphonamidic acid
CID 18668680
N-benzyl-1-(4-phenylphenyl)methanesulfinamide
CID 57737745
N-benzyl-1-(4-phenylphenyl)methanesulfonamide
CID 57737768
(Benzhydrylamino)(phenyl)methylphosphinic acid
CID 67152966
[[(6S)-7,7,7-triphenyl-6-sulfanylheptyl]amino]phosphonous acid
CID 87576070
2-[2-(Aminomethyl)-4-phenylphenyl]thiobenzaldehyde
CID 141524262
Benzylazanium;phosphate
CID 142634534
[4-[2,2-Bis[4-(aminomethyl)phenyl]-2-ethenylsulfanylethyl]phenyl]methanamine
CID 152132059
[3,4-Diethyl-5-(4-phenylphenyl)phenyl]methanamine;bis(dihydroxy(oxo)phosphanium)
CID 158462558
[3,5-Diethyl-4-(4-phenylphenyl)phenyl]methanamine;bis(dihydroxy(oxo)phosphanium)
CID 160768842
[Amino(phenyl)methyl]phosphonic acid;1,1'-biphenyl;hydrobromide
CID 160935046

Frequently Asked Questions

What is the IUPAC name of sodium benzylsulfanyl-[(4-phenylphenyl)methylamino]phosphinate?
The IUPAC name of sodium benzylsulfanyl-[(4-phenylphenyl)methylamino]phosphinate (CID 71652937) is sodium benzylsulfanyl-[(4-phenylphenyl)methylamino]phosphinate.
What is the SMILES notation for sodium benzylsulfanyl-[(4-phenylphenyl)methylamino]phosphinate?
The canonical SMILES for sodium benzylsulfanyl-[(4-phenylphenyl)methylamino]phosphinate is O=P([O-])(NCc1ccc(-c2ccccc2)cc1)SCc1ccccc1.[Na+].
What is the InChIKey of sodium benzylsulfanyl-[(4-phenylphenyl)methylamino]phosphinate?
The InChIKey is IFAIBVIUAJLILR-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H20NO2PS.Na/c22-24(23,25-16-18-7-3-1-4-8-18)21-15-17-11-13-20(14-12-17)19-9-5-2-6-10-19;/h1-14H,15-16H2,(H2,21,22,23);/q;+1/p-1.
What are the key properties of sodium benzylsulfanyl-[(4-phenylphenyl)methylamino]phosphinate?
sodium benzylsulfanyl-[(4-phenylphenyl)methylamino]phosphinate has a molecular weight of 391.41 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium benzylsulfanyl-[(4-phenylphenyl)methylamino]phosphinate is sourced from PubChem (CID 71652937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).