2-[diethoxyphosphoryl-(4-phenylphenyl)methyl]benzenethiol

C23H25O3PS — CID 142499261

IUPAC2-[diethoxyphosphoryl-(4-phenylphenyl)methyl]benzenethiol
SMILESCCOP(=O)(OCC)C(c1ccc(-c2ccccc2)cc1)c1ccccc1S
InChIInChI=1S/C23H25O3PS/c1-3-25-27(24,26-4-2)23(21-12-8-9-13-22(21)28)20-16-14-19(15-17-20)18-10-6-5-7-11-18/h5-17,23,28H,3-4H2,1-2H3
InChIKeyQPMBWZLJAXLUAK-UHFFFAOYSA-N
MW412.49 g/mol
LogP7.00
Rot. Bonds8

About 2-[diethoxyphosphoryl-(4-phenylphenyl)methyl]benzenethiol

2-[diethoxyphosphoryl-(4-phenylphenyl)methyl]benzenethiol (PubChem CID 142499261) has the molecular formula C23H25O3PS and a molecular weight of 412.49 g/mol. Its IUPAC name is 2-[diethoxyphosphoryl-(4-phenylphenyl)methyl]benzenethiol.

Molecular Properties

Compound Name2-[diethoxyphosphoryl-(4-phenylphenyl)methyl]benzenethiol
PubChem CID142499261
Molecular FormulaC23H25O3PS
Molecular Weight412.49 g/mol
Exact Mass412.13
IUPAC Name2-[diethoxyphosphoryl-(4-phenylphenyl)methyl]benzenethiol
SMILESCCOP(=O)(OCC)C(c1ccc(-c2ccccc2)cc1)c1ccccc1S
InChIInChI=1S/C23H25O3PS/c1-3-25-27(24,26-4-2)23(21-12-8-9-13-22(21)28)20-16-14-19(15-17-20)18-10-6-5-7-11-18/h5-17,23,28H,3-4H2,1-2H3
InChIKeyQPMBWZLJAXLUAK-UHFFFAOYSA-N
XLogP7.00
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[diethoxyphosphoryl(phenyl)methyl]naphthalene
CID 101476884
ethyl 2-diethoxyphosphoryl-3-(4-phenylphenyl)butanoate
CID 11732201
1-[ethoxy(phenyl)phosphoryl]-4-phenylbenzene
CID 162415122
1-[diethoxyphosphoryl-(4-fluorophenyl)methyl]-4-fluorobenzene
CID 10404973
bis(diethoxyphosphoryl)methylbenzene
CID 11132243
1-diethoxyphosphoryl-4-phenylbenzene
CID 12670613
1-[diethoxyphosphoryl-(4-methoxyphenyl)methyl]-4-methylbenzene
CID 71606452
2-[diethoxyphosphoryl(phenyl)methyl]-1-nitro-4-(trifluoromethyl)benzene
CID 42645198
1-chloro-5-[diethoxyphosphoryl(phenyl)methyl]-2,4-dinitrobenzene
CID 42645199
2-diethoxyphosphoryl-2-phenylethanamine
CID 14418072
[diethoxyphosphoryl(methylsulfonyl)methyl]benzene
CID 14930742
1-[bromo(diethoxyphosphoryl)methyl]-2-methylbenzene
CID 54219475

Frequently Asked Questions

What is the IUPAC name of 2-[diethoxyphosphoryl-(4-phenylphenyl)methyl]benzenethiol?
The IUPAC name of 2-[diethoxyphosphoryl-(4-phenylphenyl)methyl]benzenethiol (CID 142499261) is 2-[diethoxyphosphoryl-(4-phenylphenyl)methyl]benzenethiol.
What is the SMILES notation for 2-[diethoxyphosphoryl-(4-phenylphenyl)methyl]benzenethiol?
The canonical SMILES for 2-[diethoxyphosphoryl-(4-phenylphenyl)methyl]benzenethiol is CCOP(=O)(OCC)C(c1ccc(-c2ccccc2)cc1)c1ccccc1S.
What is the InChIKey of 2-[diethoxyphosphoryl-(4-phenylphenyl)methyl]benzenethiol?
The InChIKey is QPMBWZLJAXLUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25O3PS/c1-3-25-27(24,26-4-2)23(21-12-8-9-13-22(21)28)20-16-14-19(15-17-20)18-10-6-5-7-11-18/h5-17,23,28H,3-4H2,1-2H3.
What are the key properties of 2-[diethoxyphosphoryl-(4-phenylphenyl)methyl]benzenethiol?
2-[diethoxyphosphoryl-(4-phenylphenyl)methyl]benzenethiol has a molecular weight of 412.49 g/mol, XLogP of 7.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[diethoxyphosphoryl-(4-phenylphenyl)methyl]benzenethiol is sourced from PubChem (CID 142499261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).