ethyl 4-[(4-ethoxycarbonylphenyl)-(hydroxymethyl)phosphinothioyl]benzoate

C19H21O5PS — CID 132967693

IUPACethyl 4-[(4-ethoxycarbonylphenyl)-(hydroxymethyl)phosphinothioyl]benzoate
SMILESCCOC(=O)c1ccc(P(=S)(CO)c2ccc(C(=O)OCC)cc2)cc1
InChIInChI=1S/C19H21O5PS/c1-3-23-18(21)14-5-9-16(10-6-14)25(26,13-20)17-11-7-15(8-12-17)19(22)24-4-2/h5-12,20H,3-4,13H2,1-2H3
InChIKeyKVUTYEJHPADOCJ-UHFFFAOYSA-N
MW392.41 g/mol
LogP2.42
Rot. Bonds7

About ethyl 4-[(4-ethoxycarbonylphenyl)-(hydroxymethyl)phosphinothioyl]benzoate

ethyl 4-[(4-ethoxycarbonylphenyl)-(hydroxymethyl)phosphinothioyl]benzoate (PubChem CID 132967693) has the molecular formula C19H21O5PS and a molecular weight of 392.41 g/mol. Its IUPAC name is ethyl 4-[(4-ethoxycarbonylphenyl)-(hydroxymethyl)phosphinothioyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4-ethoxycarbonylphenyl)-(hydroxymethyl)phosphinothioyl]benzoate
PubChem CID132967693
Molecular FormulaC19H21O5PS
Molecular Weight392.41 g/mol
Exact Mass392.08
IUPAC Nameethyl 4-[(4-ethoxycarbonylphenyl)-(hydroxymethyl)phosphinothioyl]benzoate
SMILESCCOC(=O)c1ccc(P(=S)(CO)c2ccc(C(=O)OCC)cc2)cc1
InChIInChI=1S/C19H21O5PS/c1-3-23-18(21)14-5-9-16(10-6-14)25(26,13-20)17-11-7-15(8-12-17)19(22)24-4-2/h5-12,20H,3-4,13H2,1-2H3
InChIKeyKVUTYEJHPADOCJ-UHFFFAOYSA-N
XLogP2.42
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-dimethoxyphosphorylbenzoate
CID 86052648
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-aminobenzoate
CID 2337
ethyl 4-(hydroxymethyl)benzoate;methane
CID 162096711
(4-ethoxycarbonylphenyl)-λ2-stannane
CID 173440121
ethyl 4-(2-hydroxyethyl)benzoate
CID 23020689
butane;ethyl 4-aminobenzoate
CID 67389405
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
[amino-(4-ethoxycarbonylphenyl)methylidene]azanium chloride
CID 67790291

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-ethoxycarbonylphenyl)-(hydroxymethyl)phosphinothioyl]benzoate?
The IUPAC name of ethyl 4-[(4-ethoxycarbonylphenyl)-(hydroxymethyl)phosphinothioyl]benzoate (CID 132967693) is ethyl 4-[(4-ethoxycarbonylphenyl)-(hydroxymethyl)phosphinothioyl]benzoate.
What is the SMILES notation for ethyl 4-[(4-ethoxycarbonylphenyl)-(hydroxymethyl)phosphinothioyl]benzoate?
The canonical SMILES for ethyl 4-[(4-ethoxycarbonylphenyl)-(hydroxymethyl)phosphinothioyl]benzoate is CCOC(=O)c1ccc(P(=S)(CO)c2ccc(C(=O)OCC)cc2)cc1.
What is the InChIKey of ethyl 4-[(4-ethoxycarbonylphenyl)-(hydroxymethyl)phosphinothioyl]benzoate?
The InChIKey is KVUTYEJHPADOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21O5PS/c1-3-23-18(21)14-5-9-16(10-6-14)25(26,13-20)17-11-7-15(8-12-17)19(22)24-4-2/h5-12,20H,3-4,13H2,1-2H3.
What are the key properties of ethyl 4-[(4-ethoxycarbonylphenyl)-(hydroxymethyl)phosphinothioyl]benzoate?
ethyl 4-[(4-ethoxycarbonylphenyl)-(hydroxymethyl)phosphinothioyl]benzoate has a molecular weight of 392.41 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-ethoxycarbonylphenyl)-(hydroxymethyl)phosphinothioyl]benzoate is sourced from PubChem (CID 132967693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).