7-[ethoxy(hydroxy)phosphinothioyl]oxy-4-methylchromen-2-one

C12H13O5PS — CID 89157265

IUPAC7-[ethoxy(hydroxy)phosphinothioyl]oxy-4-methylchromen-2-one
SMILESCCOP(O)(=S)Oc1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C12H13O5PS/c1-3-15-18(14,19)17-9-4-5-10-8(2)6-12(13)16-11(10)7-9/h4-7H,3H2,1-2H3,(H,14,19)
InChIKeyLUVZEAZAGTWSFD-UHFFFAOYSA-N
MW300.27 g/mol
LogP2.73
Rot. Bonds4

About 7-[ethoxy(hydroxy)phosphinothioyl]oxy-4-methylchromen-2-one

7-[ethoxy(hydroxy)phosphinothioyl]oxy-4-methylchromen-2-one (PubChem CID 89157265) has the molecular formula C12H13O5PS and a molecular weight of 300.27 g/mol. Its IUPAC name is 7-[ethoxy(hydroxy)phosphinothioyl]oxy-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[ethoxy(hydroxy)phosphinothioyl]oxy-4-methylchromen-2-one
PubChem CID89157265
Molecular FormulaC12H13O5PS
Molecular Weight300.27 g/mol
Exact Mass300.02
IUPAC Name7-[ethoxy(hydroxy)phosphinothioyl]oxy-4-methylchromen-2-one
SMILESCCOP(O)(=S)Oc1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C12H13O5PS/c1-3-15-18(14,19)17-9-4-5-10-8(2)6-12(13)16-11(10)7-9/h4-7H,3H2,1-2H3,(H,14,19)
InChIKeyLUVZEAZAGTWSFD-UHFFFAOYSA-N
XLogP2.73
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-dihydroxyphosphinothioyloxy-4-methylchromen-2-one
CID 87105987
diethyl (4-methyl-2-oxochromen-7-yl) phosphate
CID 13477
7-[ethoxy(heptyl)phosphoryl]oxy-4-methylchromen-2-one
CID 90888191
sodium bis(4-methyl-2-oxochromen-7-yl) phosphate
CID 23674452
N-ethyl-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 16524830
(4-methyl-2-oxochromen-7-yl) 4-ethoxybenzoate
CID 836179
(3-hydroxy-4-methyl-2-oxochromen-7-yl) (4-methyl-2-oxochromen-7-yl) hydrogen phosphate
CID 90320061
4-methyl-7-(2-oxobutoxy)chromen-2-one
CID 62038518
1-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-propylurea
CID 7996338
(4-methyl-2-oxochromen-7-yl) 2-methylpropanoate
CID 728527
4-methyl-7-(3-oxopentan-2-yloxy)chromen-2-one
CID 64866959
(4-methyl-2-oxochromen-7-yl) 3-aminopropanoate chloride
CID 21180090

Frequently Asked Questions

What is the IUPAC name of 7-[ethoxy(hydroxy)phosphinothioyl]oxy-4-methylchromen-2-one?
The IUPAC name of 7-[ethoxy(hydroxy)phosphinothioyl]oxy-4-methylchromen-2-one (CID 89157265) is 7-[ethoxy(hydroxy)phosphinothioyl]oxy-4-methylchromen-2-one.
What is the SMILES notation for 7-[ethoxy(hydroxy)phosphinothioyl]oxy-4-methylchromen-2-one?
The canonical SMILES for 7-[ethoxy(hydroxy)phosphinothioyl]oxy-4-methylchromen-2-one is CCOP(O)(=S)Oc1ccc2c(C)cc(=O)oc2c1.
What is the InChIKey of 7-[ethoxy(hydroxy)phosphinothioyl]oxy-4-methylchromen-2-one?
The InChIKey is LUVZEAZAGTWSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13O5PS/c1-3-15-18(14,19)17-9-4-5-10-8(2)6-12(13)16-11(10)7-9/h4-7H,3H2,1-2H3,(H,14,19).
What are the key properties of 7-[ethoxy(hydroxy)phosphinothioyl]oxy-4-methylchromen-2-one?
7-[ethoxy(hydroxy)phosphinothioyl]oxy-4-methylchromen-2-one has a molecular weight of 300.27 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[ethoxy(hydroxy)phosphinothioyl]oxy-4-methylchromen-2-one is sourced from PubChem (CID 89157265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).