[5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylphenoxy]-oxido-oxophosphanium

C18H14NO7PS — CID 58178199

IUPAC[5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylphenoxy]-oxido-oxophosphanium
SMILESCOc1cc(-c2oncc2-c2ccc(SC)c(O[P+](=O)[O-])c2)cc2c1OCO2
InChIInChI=1S/C18H14NO7PS/c1-22-14-6-11(7-15-18(14)24-9-23-15)17-12(8-19-25-17)10-3-4-16(28-2)13(5-10)26-27(20)21/h3-8H,9H2,1-2H3
InChIKeyTUXYJLOGLHMLRO-UHFFFAOYSA-N
MW419.35 g/mol
LogP3.86
Rot. Bonds6

About [5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylphenoxy]-oxido-oxophosphanium

[5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylphenoxy]-oxido-oxophosphanium (PubChem CID 58178199) has the molecular formula C18H14NO7PS and a molecular weight of 419.35 g/mol. Its IUPAC name is [5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylphenoxy]-oxido-oxophosphanium.

Molecular Properties

Compound Name[5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylphenoxy]-oxido-oxophosphanium
PubChem CID58178199
Molecular FormulaC18H14NO7PS
Molecular Weight419.35 g/mol
Exact Mass419.02
IUPAC Name[5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylphenoxy]-oxido-oxophosphanium
SMILESCOc1cc(-c2oncc2-c2ccc(SC)c(O[P+](=O)[O-])c2)cc2c1OCO2
InChIInChI=1S/C18H14NO7PS/c1-22-14-6-11(7-15-18(14)24-9-23-15)17-12(8-19-25-17)10-3-4-16(28-2)13(5-10)26-27(20)21/h3-8H,9H2,1-2H3
InChIKeyTUXYJLOGLHMLRO-UHFFFAOYSA-N
XLogP3.86
TPSA103.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.35
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylphenoxy]-oxido-oxophosphanium?
The IUPAC name of [5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylphenoxy]-oxido-oxophosphanium (CID 58178199) is [5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylphenoxy]-oxido-oxophosphanium.
What is the SMILES notation for [5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylphenoxy]-oxido-oxophosphanium?
The canonical SMILES for [5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylphenoxy]-oxido-oxophosphanium is COc1cc(-c2oncc2-c2ccc(SC)c(O[P+](=O)[O-])c2)cc2c1OCO2.
What is the InChIKey of [5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylphenoxy]-oxido-oxophosphanium?
The InChIKey is TUXYJLOGLHMLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14NO7PS/c1-22-14-6-11(7-15-18(14)24-9-23-15)17-12(8-19-25-17)10-3-4-16(28-2)13(5-10)26-27(20)21/h3-8H,9H2,1-2H3.
What are the key properties of [5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylphenoxy]-oxido-oxophosphanium?
[5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylphenoxy]-oxido-oxophosphanium has a molecular weight of 419.35 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-(7-methoxy-1,3-benzodioxol-5-yl)-1,2-oxazol-4-yl]-2-methylsulfanylphenoxy]-oxido-oxophosphanium is sourced from PubChem (CID 58178199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).