[4-[4-(1-methoxyethoxy)phenyl]sulfanylphenyl]methylphosphonic acid

C16H19O5PS — CID 66841767

IUPAC[4-[4-(1-methoxyethoxy)phenyl]sulfanylphenyl]methylphosphonic acid
SMILESCOC(C)Oc1ccc(Sc2ccc(CP(=O)(O)O)cc2)cc1
InChIInChI=1S/C16H19O5PS/c1-12(20-2)21-14-5-9-16(10-6-14)23-15-7-3-13(4-8-15)11-22(17,18)19/h3-10,12H,11H2,1-2H3,(H2,17,18,19)
InChIKeyRWAZOSHHXYMHNT-UHFFFAOYSA-N
MW354.36 g/mol
LogP3.89
Rot. Bonds7

About [4-[4-(1-methoxyethoxy)phenyl]sulfanylphenyl]methylphosphonic acid

[4-[4-(1-methoxyethoxy)phenyl]sulfanylphenyl]methylphosphonic acid (PubChem CID 66841767) has the molecular formula C16H19O5PS and a molecular weight of 354.36 g/mol. Its IUPAC name is [4-[4-(1-methoxyethoxy)phenyl]sulfanylphenyl]methylphosphonic acid.

Molecular Properties

Compound Name[4-[4-(1-methoxyethoxy)phenyl]sulfanylphenyl]methylphosphonic acid
PubChem CID66841767
Molecular FormulaC16H19O5PS
Molecular Weight354.36 g/mol
Exact Mass354.07
IUPAC Name[4-[4-(1-methoxyethoxy)phenyl]sulfanylphenyl]methylphosphonic acid
SMILESCOC(C)Oc1ccc(Sc2ccc(CP(=O)(O)O)cc2)cc1
InChIInChI=1S/C16H19O5PS/c1-12(20-2)21-14-5-9-16(10-6-14)23-15-7-3-13(4-8-15)11-22(17,18)19/h3-10,12H,11H2,1-2H3,(H2,17,18,19)
InChIKeyRWAZOSHHXYMHNT-UHFFFAOYSA-N
XLogP3.89
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [4-[4-(1-methoxyethoxy)phenyl]sulfanylphenyl]methylphosphonic 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 [4-[4-(1-methoxyethoxy)phenyl]sulfanylphenyl]methylphosphonic acid?
The IUPAC name of [4-[4-(1-methoxyethoxy)phenyl]sulfanylphenyl]methylphosphonic acid (CID 66841767) is [4-[4-(1-methoxyethoxy)phenyl]sulfanylphenyl]methylphosphonic acid.
What is the SMILES notation for [4-[4-(1-methoxyethoxy)phenyl]sulfanylphenyl]methylphosphonic acid?
The canonical SMILES for [4-[4-(1-methoxyethoxy)phenyl]sulfanylphenyl]methylphosphonic acid is COC(C)Oc1ccc(Sc2ccc(CP(=O)(O)O)cc2)cc1.
What is the InChIKey of [4-[4-(1-methoxyethoxy)phenyl]sulfanylphenyl]methylphosphonic acid?
The InChIKey is RWAZOSHHXYMHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19O5PS/c1-12(20-2)21-14-5-9-16(10-6-14)23-15-7-3-13(4-8-15)11-22(17,18)19/h3-10,12H,11H2,1-2H3,(H2,17,18,19).
What are the key properties of [4-[4-(1-methoxyethoxy)phenyl]sulfanylphenyl]methylphosphonic acid?
[4-[4-(1-methoxyethoxy)phenyl]sulfanylphenyl]methylphosphonic acid has a molecular weight of 354.36 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(1-methoxyethoxy)phenyl]sulfanylphenyl]methylphosphonic acid is sourced from PubChem (CID 66841767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).