4-diethoxyphosphinothioyloxybenzoic acid

C11H15O5PS — CID 91003120

IUPAC4-diethoxyphosphinothioyloxybenzoic acid
SMILESCCOP(=S)(OCC)Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C11H15O5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3,(H,12,13)
InChIKeyHPJQHGFNGUJZAI-UHFFFAOYSA-N
MW290.28 g/mol
LogP3.06
Rot. Bonds7

About 4-diethoxyphosphinothioyloxybenzoic acid

4-diethoxyphosphinothioyloxybenzoic acid (PubChem CID 91003120) has the molecular formula C11H15O5PS and a molecular weight of 290.28 g/mol. Its IUPAC name is 4-diethoxyphosphinothioyloxybenzoic acid.

Molecular Properties

Compound Name4-diethoxyphosphinothioyloxybenzoic acid
PubChem CID91003120
Molecular FormulaC11H15O5PS
Molecular Weight290.28 g/mol
Exact Mass290.04
IUPAC Name4-diethoxyphosphinothioyloxybenzoic acid
SMILESCCOP(=S)(OCC)Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C11H15O5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3,(H,12,13)
InChIKeyHPJQHGFNGUJZAI-UHFFFAOYSA-N
XLogP3.06
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-diethoxyphosphinothioyloxyphenyl)phenoxy]-diethoxy-sulfanylidene-λ5-phosphane
CID 134111736
diethoxy-sulfanylidene-[4-(trifluoromethyl)phenoxy]-λ5-phosphane
CID 15582593
bis(4-tert-butylphenoxy)-ethoxy-sulfanylidene-λ5-phosphane
CID 11327235
diethoxy-(4-nitrophenoxy)-sulfanylidene-λ5-phosphane;zinc
CID 135125865
4-[4-[4-(4-carboxyphenoxy)phenoxy]phenoxy]benzoic acid
CID 14177974
4-[ethoxy(ethyl)phosphoryl]oxybenzamide
CID 3057421
4-[hydroxy-(4-methylphenoxy)phosphoryl]oxybenzoic acid
CID 71331221
4-[(4-ethoxyphenyl)methyl]benzoic acid
CID 116927188
4-(4-acetylphenoxy)benzoic acid
CID 60723234
propanoic acid;terephthalic acid
CID 158352815
3-diethoxyphosphinothioylbenzoic acid
CID 2315486
4-[(E)-2-diethoxyphosphorylethenyl]benzoic acid
CID 20713084

Frequently Asked Questions

What is the IUPAC name of 4-diethoxyphosphinothioyloxybenzoic acid?
The IUPAC name of 4-diethoxyphosphinothioyloxybenzoic acid (CID 91003120) is 4-diethoxyphosphinothioyloxybenzoic acid.
What is the SMILES notation for 4-diethoxyphosphinothioyloxybenzoic acid?
The canonical SMILES for 4-diethoxyphosphinothioyloxybenzoic acid is CCOP(=S)(OCC)Oc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-diethoxyphosphinothioyloxybenzoic acid?
The InChIKey is HPJQHGFNGUJZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15O5PS/c1-3-14-17(18,15-4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3,(H,12,13).
What are the key properties of 4-diethoxyphosphinothioyloxybenzoic acid?
4-diethoxyphosphinothioyloxybenzoic acid has a molecular weight of 290.28 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diethoxyphosphinothioyloxybenzoic acid is sourced from PubChem (CID 91003120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).