ethyl 2-diethoxyphosphinothioyloxybenzoate

C13H19O5PS — CID 24019

IUPACethyl 2-diethoxyphosphinothioyloxybenzoate
SMILESCCOC(=O)c1ccccc1OP(=S)(OCC)OCC
InChIInChI=1S/C13H19O5PS/c1-4-15-13(14)11-9-7-8-10-12(11)18-19(20,16-5-2)17-6-3/h7-10H,4-6H2,1-3H3
InChIKeyYFUHISMUGZGZBH-UHFFFAOYSA-N
MW318.33 g/mol
LogP3.54
Rot. Bonds8

About ethyl 2-diethoxyphosphinothioyloxybenzoate

ethyl 2-diethoxyphosphinothioyloxybenzoate (PubChem CID 24019) has the molecular formula C13H19O5PS and a molecular weight of 318.33 g/mol. Its IUPAC name is ethyl 2-diethoxyphosphinothioyloxybenzoate.

Molecular Properties

Compound Nameethyl 2-diethoxyphosphinothioyloxybenzoate
PubChem CID24019
Molecular FormulaC13H19O5PS
Molecular Weight318.33 g/mol
Exact Mass318.07
IUPAC Nameethyl 2-diethoxyphosphinothioyloxybenzoate
SMILESCCOC(=O)c1ccccc1OP(=S)(OCC)OCC
InChIInChI=1S/C13H19O5PS/c1-4-15-13(14)11-9-7-8-10-12(11)18-19(20,16-5-2)17-6-3/h7-10H,4-6H2,1-3H3
InChIKeyYFUHISMUGZGZBH-UHFFFAOYSA-N
XLogP3.54
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-diethoxyphosphinothioyloxybenzoate?
The IUPAC name of ethyl 2-diethoxyphosphinothioyloxybenzoate (CID 24019) is ethyl 2-diethoxyphosphinothioyloxybenzoate.
What is the SMILES notation for ethyl 2-diethoxyphosphinothioyloxybenzoate?
The canonical SMILES for ethyl 2-diethoxyphosphinothioyloxybenzoate is CCOC(=O)c1ccccc1OP(=S)(OCC)OCC.
What is the InChIKey of ethyl 2-diethoxyphosphinothioyloxybenzoate?
The InChIKey is YFUHISMUGZGZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19O5PS/c1-4-15-13(14)11-9-7-8-10-12(11)18-19(20,16-5-2)17-6-3/h7-10H,4-6H2,1-3H3.
What are the key properties of ethyl 2-diethoxyphosphinothioyloxybenzoate?
ethyl 2-diethoxyphosphinothioyloxybenzoate has a molecular weight of 318.33 g/mol, XLogP of 3.54, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-diethoxyphosphinothioyloxybenzoate is sourced from PubChem (CID 24019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).