3-[(3,5-dichloro-6-diethoxyphosphinothioyloxy-2-pyridinyl)sulfonyloxy]propanoic acid

C12H16Cl2NO8PS2 — CID 175394498

IUPAC3-[(3,5-dichloro-6-diethoxyphosphinothioyloxy-2-pyridinyl)sulfonyloxy]propanoic acid
SMILESCCOP(=S)(OCC)Oc1nc(S(=O)(=O)OCCC(=O)O)c(Cl)cc1Cl
InChIInChI=1S/C12H16Cl2NO8PS2/c1-3-20-24(25,21-4-2)23-11-8(13)7-9(14)12(15-11)26(18,19)22-6-5-10(16)17/h7H,3-6H2,1-2H3,(H,16,17)
InChIKeyFDJPFKONNPQJIQ-UHFFFAOYSA-N
MW468.27 g/mol
LogP3.24
Rot. Bonds11

About 3-[(3,5-dichloro-6-diethoxyphosphinothioyloxy-2-pyridinyl)sulfonyloxy]propanoic acid

3-[(3,5-dichloro-6-diethoxyphosphinothioyloxy-2-pyridinyl)sulfonyloxy]propanoic acid (PubChem CID 175394498) has the molecular formula C12H16Cl2NO8PS2 and a molecular weight of 468.27 g/mol. Its IUPAC name is 3-[(3,5-dichloro-6-diethoxyphosphinothioyloxy-2-pyridinyl)sulfonyloxy]propanoic acid.

Molecular Properties

Compound Name3-[(3,5-dichloro-6-diethoxyphosphinothioyloxy-2-pyridinyl)sulfonyloxy]propanoic acid
PubChem CID175394498
Molecular FormulaC12H16Cl2NO8PS2
Molecular Weight468.27 g/mol
Exact Mass466.94
IUPAC Name3-[(3,5-dichloro-6-diethoxyphosphinothioyloxy-2-pyridinyl)sulfonyloxy]propanoic acid
SMILESCCOP(=S)(OCC)Oc1nc(S(=O)(=O)OCCC(=O)O)c(Cl)cc1Cl
InChIInChI=1S/C12H16Cl2NO8PS2/c1-3-20-24(25,21-4-2)23-11-8(13)7-9(14)12(15-11)26(18,19)22-6-5-10(16)17/h7H,3-6H2,1-2H3,(H,16,17)
InChIKeyFDJPFKONNPQJIQ-UHFFFAOYSA-N
XLogP3.24
TPSA121.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.27
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 3-[(3,5-dichloro-6-diethoxyphosphinothioyloxy-2-pyridinyl)sulfonyloxy]propanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dichloro-6-diethoxyphosphinothioyloxy-2-pyridinyl)sulfonyloxy]propanoic acid?
The IUPAC name of 3-[(3,5-dichloro-6-diethoxyphosphinothioyloxy-2-pyridinyl)sulfonyloxy]propanoic acid (CID 175394498) is 3-[(3,5-dichloro-6-diethoxyphosphinothioyloxy-2-pyridinyl)sulfonyloxy]propanoic acid.
What is the SMILES notation for 3-[(3,5-dichloro-6-diethoxyphosphinothioyloxy-2-pyridinyl)sulfonyloxy]propanoic acid?
The canonical SMILES for 3-[(3,5-dichloro-6-diethoxyphosphinothioyloxy-2-pyridinyl)sulfonyloxy]propanoic acid is CCOP(=S)(OCC)Oc1nc(S(=O)(=O)OCCC(=O)O)c(Cl)cc1Cl.
What is the InChIKey of 3-[(3,5-dichloro-6-diethoxyphosphinothioyloxy-2-pyridinyl)sulfonyloxy]propanoic acid?
The InChIKey is FDJPFKONNPQJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2NO8PS2/c1-3-20-24(25,21-4-2)23-11-8(13)7-9(14)12(15-11)26(18,19)22-6-5-10(16)17/h7H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 3-[(3,5-dichloro-6-diethoxyphosphinothioyloxy-2-pyridinyl)sulfonyloxy]propanoic acid?
3-[(3,5-dichloro-6-diethoxyphosphinothioyloxy-2-pyridinyl)sulfonyloxy]propanoic acid has a molecular weight of 468.27 g/mol, XLogP of 3.24, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dichloro-6-diethoxyphosphinothioyloxy-2-pyridinyl)sulfonyloxy]propanoic acid is sourced from PubChem (CID 175394498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).