3-phenylsulfanylpentan-3-ylphosphonic acid

C11H17O3PS — CID 19070460

IUPAC3-phenylsulfanylpentan-3-ylphosphonic acid
SMILESCCC(CC)(Sc1ccccc1)P(=O)(O)O
InChIInChI=1S/C11H17O3PS/c1-3-11(4-2,15(12,13)14)16-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H2,12,13,14)
InChIKeyBGBOIAHBUZLWLJ-UHFFFAOYSA-N
MW260.29 g/mol
LogP3.47
Rot. Bonds5

About 3-phenylsulfanylpentan-3-ylphosphonic acid

3-phenylsulfanylpentan-3-ylphosphonic acid (PubChem CID 19070460) has the molecular formula C11H17O3PS and a molecular weight of 260.29 g/mol. Its IUPAC name is 3-phenylsulfanylpentan-3-ylphosphonic acid.

Molecular Properties

Compound Name3-phenylsulfanylpentan-3-ylphosphonic acid
PubChem CID19070460
Molecular FormulaC11H17O3PS
Molecular Weight260.29 g/mol
Exact Mass260.06
IUPAC Name3-phenylsulfanylpentan-3-ylphosphonic acid
SMILESCCC(CC)(Sc1ccccc1)P(=O)(O)O
InChIInChI=1S/C11H17O3PS/c1-3-11(4-2,15(12,13)14)16-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H2,12,13,14)
InChIKeyBGBOIAHBUZLWLJ-UHFFFAOYSA-N
XLogP3.47
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-phenylsulfanylpentan-3-ylphosphonic acid?
The IUPAC name of 3-phenylsulfanylpentan-3-ylphosphonic acid (CID 19070460) is 3-phenylsulfanylpentan-3-ylphosphonic acid.
What is the SMILES notation for 3-phenylsulfanylpentan-3-ylphosphonic acid?
The canonical SMILES for 3-phenylsulfanylpentan-3-ylphosphonic acid is CCC(CC)(Sc1ccccc1)P(=O)(O)O.
What is the InChIKey of 3-phenylsulfanylpentan-3-ylphosphonic acid?
The InChIKey is BGBOIAHBUZLWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17O3PS/c1-3-11(4-2,15(12,13)14)16-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3,(H2,12,13,14).
What are the key properties of 3-phenylsulfanylpentan-3-ylphosphonic acid?
3-phenylsulfanylpentan-3-ylphosphonic acid has a molecular weight of 260.29 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylsulfanylpentan-3-ylphosphonic acid is sourced from PubChem (CID 19070460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).