3-diethoxyphosphinothioylbenzoic acid

C11H15O4PS — CID 2315486

IUPAC3-diethoxyphosphinothioylbenzoic acid
SMILESCCOP(=S)(OCC)c1cccc(C(=O)O)c1
InChIInChI=1S/C11H15O4PS/c1-3-14-16(17,15-4-2)10-7-5-6-9(8-10)11(12)13/h5-8H,3-4H2,1-2H3,(H,12,13)
InChIKeyLBNKNCPRECRMCJ-UHFFFAOYSA-N
MW274.28 g/mol
LogP2.39
Rot. Bonds6

About 3-diethoxyphosphinothioylbenzoic acid

3-diethoxyphosphinothioylbenzoic acid (PubChem CID 2315486) has the molecular formula C11H15O4PS and a molecular weight of 274.28 g/mol. Its IUPAC name is 3-diethoxyphosphinothioylbenzoic acid.

Molecular Properties

Compound Name3-diethoxyphosphinothioylbenzoic acid
PubChem CID2315486
Molecular FormulaC11H15O4PS
Molecular Weight274.28 g/mol
Exact Mass274.04
IUPAC Name3-diethoxyphosphinothioylbenzoic acid
SMILESCCOP(=S)(OCC)c1cccc(C(=O)O)c1
InChIInChI=1S/C11H15O4PS/c1-3-14-16(17,15-4-2)10-7-5-6-9(8-10)11(12)13/h5-8H,3-4H2,1-2H3,(H,12,13)
InChIKeyLBNKNCPRECRMCJ-UHFFFAOYSA-N
XLogP2.39
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-diethoxyphosphinothioylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[ethoxy(phenyl)phosphoryl]benzoate
CID 135065720
ethyl 3-diethylphosphinothioylbenzoate
CID 796930
3-aminobenzoic acid;ethoxyethane
CID 70021717
3-aminobenzoic acid;ethyl methanesulfonate
CID 87944736
N-diethoxyphosphinothioylbenzamide
CID 131847254
4-diethoxyphosphinothioyloxybenzoic acid
CID 91003120
benzene-1,3-dicarboxylic acid;rhodium
CID 158643535
benzene-1,3-dicarboxylic acid;titanium
CID 87166459
CID 139146863
CID 139146863
CID 175726263
CID 175726263
benzene-1,3-dicarboxylic acid;phosphane
CID 87088729
3-ethylbenzoic acid;propane
CID 177324794

Frequently Asked Questions

What is the IUPAC name of 3-diethoxyphosphinothioylbenzoic acid?
The IUPAC name of 3-diethoxyphosphinothioylbenzoic acid (CID 2315486) is 3-diethoxyphosphinothioylbenzoic acid.
What is the SMILES notation for 3-diethoxyphosphinothioylbenzoic acid?
The canonical SMILES for 3-diethoxyphosphinothioylbenzoic acid is CCOP(=S)(OCC)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-diethoxyphosphinothioylbenzoic acid?
The InChIKey is LBNKNCPRECRMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15O4PS/c1-3-14-16(17,15-4-2)10-7-5-6-9(8-10)11(12)13/h5-8H,3-4H2,1-2H3,(H,12,13).
What are the key properties of 3-diethoxyphosphinothioylbenzoic acid?
3-diethoxyphosphinothioylbenzoic acid has a molecular weight of 274.28 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diethoxyphosphinothioylbenzoic acid is sourced from PubChem (CID 2315486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).