methyl 1-(3-methoxy-3-oxopropyl)-4,6-diphenyl-1-sulfanylidene-2H-1lambda5-phosphinine-3-carboxylate

C23H23O4PS — CID 14936798

IUPACmethyl 1-(3-methoxy-3-oxopropyl)-4,6-diphenyl-1-sulfanylidene-2H-1lambda5-phosphinine-3-carboxylate
SMILESCOC(=O)CCP1(=S)CC(C(=O)OC)=C(c2ccccc2)C=C1c1ccccc1
InChIInChI=1S/C23H23O4PS/c1-26-22(24)13-14-28(29)16-20(23(25)27-2)19(17-9-5-3-6-10-17)15-21(28)18-11-7-4-8-12-18/h3-12,15H,13-14,16H2,1-2H3
InChIKeyRXJQHDVWZOKUOD-UHFFFAOYSA-N
MW426.47 g/mol
LogP4.71
Rot. Bonds6

About methyl 1-(3-methoxy-3-oxopropyl)-4,6-diphenyl-1-sulfanylidene-2H-1lambda5-phosphinine-3-carboxylate

methyl 1-(3-methoxy-3-oxopropyl)-4,6-diphenyl-1-sulfanylidene-2H-1lambda5-phosphinine-3-carboxylate (PubChem CID 14936798) has the molecular formula C23H23O4PS and a molecular weight of 426.47 g/mol. Its IUPAC name is methyl 1-(3-methoxy-3-oxopropyl)-4,6-diphenyl-1-sulfanylidene-2H-1lambda5-phosphinine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-methoxy-3-oxopropyl)-4,6-diphenyl-1-sulfanylidene-2H-1lambda5-phosphinine-3-carboxylate
PubChem CID14936798
Molecular FormulaC23H23O4PS
Molecular Weight426.47 g/mol
Exact Mass426.11
IUPAC Namemethyl 1-(3-methoxy-3-oxopropyl)-4,6-diphenyl-1-sulfanylidene-2H-1lambda5-phosphinine-3-carboxylate
SMILESCOC(=O)CCP1(=S)CC(C(=O)OC)=C(c2ccccc2)C=C1c1ccccc1
InChIInChI=1S/C23H23O4PS/c1-26-22(24)13-14-28(29)16-20(23(25)27-2)19(17-9-5-3-6-10-17)15-21(28)18-11-7-4-8-12-18/h3-12,15H,13-14,16H2,1-2H3
InChIKeyRXJQHDVWZOKUOD-UHFFFAOYSA-N
XLogP4.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-methoxy-3-oxopropyl)-4,6-diphenyl-1-sulfanylidene-2H-1lambda5-phosphinine-3-carboxylate?
The IUPAC name of methyl 1-(3-methoxy-3-oxopropyl)-4,6-diphenyl-1-sulfanylidene-2H-1lambda5-phosphinine-3-carboxylate (CID 14936798) is methyl 1-(3-methoxy-3-oxopropyl)-4,6-diphenyl-1-sulfanylidene-2H-1lambda5-phosphinine-3-carboxylate.
What is the SMILES notation for methyl 1-(3-methoxy-3-oxopropyl)-4,6-diphenyl-1-sulfanylidene-2H-1lambda5-phosphinine-3-carboxylate?
The canonical SMILES for methyl 1-(3-methoxy-3-oxopropyl)-4,6-diphenyl-1-sulfanylidene-2H-1lambda5-phosphinine-3-carboxylate is COC(=O)CCP1(=S)CC(C(=O)OC)=C(c2ccccc2)C=C1c1ccccc1.
What is the InChIKey of methyl 1-(3-methoxy-3-oxopropyl)-4,6-diphenyl-1-sulfanylidene-2H-1lambda5-phosphinine-3-carboxylate?
The InChIKey is RXJQHDVWZOKUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23O4PS/c1-26-22(24)13-14-28(29)16-20(23(25)27-2)19(17-9-5-3-6-10-17)15-21(28)18-11-7-4-8-12-18/h3-12,15H,13-14,16H2,1-2H3.
What are the key properties of methyl 1-(3-methoxy-3-oxopropyl)-4,6-diphenyl-1-sulfanylidene-2H-1lambda5-phosphinine-3-carboxylate?
methyl 1-(3-methoxy-3-oxopropyl)-4,6-diphenyl-1-sulfanylidene-2H-1lambda5-phosphinine-3-carboxylate has a molecular weight of 426.47 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-methoxy-3-oxopropyl)-4,6-diphenyl-1-sulfanylidene-2H-1lambda5-phosphinine-3-carboxylate is sourced from PubChem (CID 14936798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).