diethyl (1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl phosphate

C20H21O7PS — CID 58130392

IUPACdiethyl (1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl phosphate
SMILESCCOP(=O)(OCC)OCC1=C(c2ccccc2)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C20H21O7PS/c1-3-25-28(22,26-4-2)27-14-18-19(15-10-6-5-7-11-15)20(21)16-12-8-9-13-17(16)29(18,23)24/h5-13H,3-4,14H2,1-2H3
InChIKeyQDWBDUKIZGXMOH-UHFFFAOYSA-N
MW436.42 g/mol
LogP4.27
Rot. Bonds8

About diethyl (1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl phosphate

diethyl (1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl phosphate (PubChem CID 58130392) has the molecular formula C20H21O7PS and a molecular weight of 436.42 g/mol. Its IUPAC name is diethyl (1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl phosphate.

Molecular Properties

Compound Namediethyl (1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl phosphate
PubChem CID58130392
Molecular FormulaC20H21O7PS
Molecular Weight436.42 g/mol
Exact Mass436.07
IUPAC Namediethyl (1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl phosphate
SMILESCCOP(=O)(OCC)OCC1=C(c2ccccc2)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C20H21O7PS/c1-3-25-28(22,26-4-2)27-14-18-19(15-10-6-5-7-11-15)20(21)16-12-8-9-13-17(16)29(18,23)24/h5-13H,3-4,14H2,1-2H3
InChIKeyQDWBDUKIZGXMOH-UHFFFAOYSA-N
XLogP4.27
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl (1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl phosphate?
The IUPAC name of diethyl (1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl phosphate (CID 58130392) is diethyl (1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl phosphate.
What is the SMILES notation for diethyl (1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl phosphate?
The canonical SMILES for diethyl (1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl phosphate is CCOP(=O)(OCC)OCC1=C(c2ccccc2)C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of diethyl (1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl phosphate?
The InChIKey is QDWBDUKIZGXMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21O7PS/c1-3-25-28(22,26-4-2)27-14-18-19(15-10-6-5-7-11-15)20(21)16-12-8-9-13-17(16)29(18,23)24/h5-13H,3-4,14H2,1-2H3.
What are the key properties of diethyl (1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl phosphate?
diethyl (1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl phosphate has a molecular weight of 436.42 g/mol, XLogP of 4.27, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1,1,4-trioxo-3-phenylthiochromen-2-yl)methyl phosphate is sourced from PubChem (CID 58130392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).