3-(2,5-dithiophen-2-ylpyrrol-1-yl)propylphosphonic acid

C15H16NO3PS2 — CID 68763160

IUPAC3-(2,5-dithiophen-2-ylpyrrol-1-yl)propylphosphonic acid
SMILESO=P(O)(O)CCCn1c(-c2cccs2)ccc1-c1cccs1
InChIInChI=1S/C15H16NO3PS2/c17-20(18,19)9-3-8-16-12(14-4-1-10-21-14)6-7-13(16)15-5-2-11-22-15/h1-2,4-7,10-11H,3,8-9H2,(H2,17,18,19)
InChIKeyRRAKHIKYTSYREH-UHFFFAOYSA-N
MW353.41 g/mol
LogP4.51
Rot. Bonds6

About 3-(2,5-dithiophen-2-ylpyrrol-1-yl)propylphosphonic acid

3-(2,5-dithiophen-2-ylpyrrol-1-yl)propylphosphonic acid (PubChem CID 68763160) has the molecular formula C15H16NO3PS2 and a molecular weight of 353.41 g/mol. Its IUPAC name is 3-(2,5-dithiophen-2-ylpyrrol-1-yl)propylphosphonic acid.

Molecular Properties

Compound Name3-(2,5-dithiophen-2-ylpyrrol-1-yl)propylphosphonic acid
PubChem CID68763160
Molecular FormulaC15H16NO3PS2
Molecular Weight353.41 g/mol
Exact Mass353.03
IUPAC Name3-(2,5-dithiophen-2-ylpyrrol-1-yl)propylphosphonic acid
SMILESO=P(O)(O)CCCn1c(-c2cccs2)ccc1-c1cccs1
InChIInChI=1S/C15H16NO3PS2/c17-20(18,19)9-3-8-16-12(14-4-1-10-21-14)6-7-13(16)15-5-2-11-22-15/h1-2,4-7,10-11H,3,8-9H2,(H2,17,18,19)
InChIKeyRRAKHIKYTSYREH-UHFFFAOYSA-N
XLogP4.51
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dithiophen-2-ylpyrrol-1-yl)propylphosphonic acid?
The IUPAC name of 3-(2,5-dithiophen-2-ylpyrrol-1-yl)propylphosphonic acid (CID 68763160) is 3-(2,5-dithiophen-2-ylpyrrol-1-yl)propylphosphonic acid.
What is the SMILES notation for 3-(2,5-dithiophen-2-ylpyrrol-1-yl)propylphosphonic acid?
The canonical SMILES for 3-(2,5-dithiophen-2-ylpyrrol-1-yl)propylphosphonic acid is O=P(O)(O)CCCn1c(-c2cccs2)ccc1-c1cccs1.
What is the InChIKey of 3-(2,5-dithiophen-2-ylpyrrol-1-yl)propylphosphonic acid?
The InChIKey is RRAKHIKYTSYREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16NO3PS2/c17-20(18,19)9-3-8-16-12(14-4-1-10-21-14)6-7-13(16)15-5-2-11-22-15/h1-2,4-7,10-11H,3,8-9H2,(H2,17,18,19).
What are the key properties of 3-(2,5-dithiophen-2-ylpyrrol-1-yl)propylphosphonic acid?
3-(2,5-dithiophen-2-ylpyrrol-1-yl)propylphosphonic acid has a molecular weight of 353.41 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dithiophen-2-ylpyrrol-1-yl)propylphosphonic acid is sourced from PubChem (CID 68763160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).