2-hydroxy-2-(phenylsulfanylmethylphosphanylmethyl)pentanoic acid

C13H19O3PS — CID 140982289

IUPAC2-hydroxy-2-(phenylsulfanylmethylphosphanylmethyl)pentanoic acid
SMILESCCCC(O)(CPCSc1ccccc1)C(=O)O
InChIInChI=1S/C13H19O3PS/c1-2-8-13(16,12(14)15)9-17-10-18-11-6-4-3-5-7-11/h3-7,16-17H,2,8-10H2,1H3,(H,14,15)
InChIKeyDGNNTLCZRNHLFF-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.03
Rot. Bonds8

About 2-hydroxy-2-(phenylsulfanylmethylphosphanylmethyl)pentanoic acid

2-hydroxy-2-(phenylsulfanylmethylphosphanylmethyl)pentanoic acid (PubChem CID 140982289) has the molecular formula C13H19O3PS and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-hydroxy-2-(phenylsulfanylmethylphosphanylmethyl)pentanoic acid.

Molecular Properties

Compound Name2-hydroxy-2-(phenylsulfanylmethylphosphanylmethyl)pentanoic acid
PubChem CID140982289
Molecular FormulaC13H19O3PS
Molecular Weight286.33 g/mol
Exact Mass286.08
IUPAC Name2-hydroxy-2-(phenylsulfanylmethylphosphanylmethyl)pentanoic acid
SMILESCCCC(O)(CPCSc1ccccc1)C(=O)O
InChIInChI=1S/C13H19O3PS/c1-2-8-13(16,12(14)15)9-17-10-18-11-6-4-3-5-7-11/h3-7,16-17H,2,8-10H2,1H3,(H,14,15)
InChIKeyDGNNTLCZRNHLFF-UHFFFAOYSA-N
XLogP3.03
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-(phenylsulfanylmethylphosphanylmethyl)pentanoic acid?
The IUPAC name of 2-hydroxy-2-(phenylsulfanylmethylphosphanylmethyl)pentanoic acid (CID 140982289) is 2-hydroxy-2-(phenylsulfanylmethylphosphanylmethyl)pentanoic acid.
What is the SMILES notation for 2-hydroxy-2-(phenylsulfanylmethylphosphanylmethyl)pentanoic acid?
The canonical SMILES for 2-hydroxy-2-(phenylsulfanylmethylphosphanylmethyl)pentanoic acid is CCCC(O)(CPCSc1ccccc1)C(=O)O.
What is the InChIKey of 2-hydroxy-2-(phenylsulfanylmethylphosphanylmethyl)pentanoic acid?
The InChIKey is DGNNTLCZRNHLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19O3PS/c1-2-8-13(16,12(14)15)9-17-10-18-11-6-4-3-5-7-11/h3-7,16-17H,2,8-10H2,1H3,(H,14,15).
What are the key properties of 2-hydroxy-2-(phenylsulfanylmethylphosphanylmethyl)pentanoic acid?
2-hydroxy-2-(phenylsulfanylmethylphosphanylmethyl)pentanoic acid has a molecular weight of 286.33 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-(phenylsulfanylmethylphosphanylmethyl)pentanoic acid is sourced from PubChem (CID 140982289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).