hydroxy-[1-hydroxy-2-[methyl(3-phenylpropyl)sulfonio]-1-phosphonoethyl]phosphinate

C12H20O7P2S — CID 16742583

IUPAChydroxy-[1-hydroxy-2-[methyl(3-phenylpropyl)sulfonio]-1-phosphonoethyl]phosphinate
SMILESC[S+](CCCc1ccccc1)CC(O)(P(=O)([O-])O)P(=O)(O)O
InChIInChI=1S/C12H20O7P2S/c1-22(9-5-8-11-6-3-2-4-7-11)10-12(13,20(14,15)16)21(17,18)19/h2-4,6-7,13H,5,8-10H2,1H3,(H3-,14,15,16,17,18,19)
InChIKeyPJUGXWDFASJMLG-UHFFFAOYSA-N
MW370.30 g/mol
LogP0.24
Rot. Bonds8

About hydroxy-[1-hydroxy-2-[methyl(3-phenylpropyl)sulfonio]-1-phosphonoethyl]phosphinate

hydroxy-[1-hydroxy-2-[methyl(3-phenylpropyl)sulfonio]-1-phosphonoethyl]phosphinate (PubChem CID 16742583) has the molecular formula C12H20O7P2S and a molecular weight of 370.30 g/mol. Its IUPAC name is hydroxy-[1-hydroxy-2-[methyl(3-phenylpropyl)sulfonio]-1-phosphonoethyl]phosphinate.

Molecular Properties

Compound Namehydroxy-[1-hydroxy-2-[methyl(3-phenylpropyl)sulfonio]-1-phosphonoethyl]phosphinate
PubChem CID16742583
Molecular FormulaC12H20O7P2S
Molecular Weight370.30 g/mol
Exact Mass370.04
IUPAC Namehydroxy-[1-hydroxy-2-[methyl(3-phenylpropyl)sulfonio]-1-phosphonoethyl]phosphinate
SMILESC[S+](CCCc1ccccc1)CC(O)(P(=O)([O-])O)P(=O)(O)O
InChIInChI=1S/C12H20O7P2S/c1-22(9-5-8-11-6-3-2-4-7-11)10-12(13,20(14,15)16)21(17,18)19/h2-4,6-7,13H,5,8-10H2,1H3,(H3-,14,15,16,17,18,19)
InChIKeyPJUGXWDFASJMLG-UHFFFAOYSA-N
XLogP0.24
TPSA138.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.30
LogP ≤ 50.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hydroxy-[1-hydroxy-2-[methyl(3-phenylpropyl)sulfonio]-1-phosphonoethyl]phosphinate?
The IUPAC name of hydroxy-[1-hydroxy-2-[methyl(3-phenylpropyl)sulfonio]-1-phosphonoethyl]phosphinate (CID 16742583) is hydroxy-[1-hydroxy-2-[methyl(3-phenylpropyl)sulfonio]-1-phosphonoethyl]phosphinate.
What is the SMILES notation for hydroxy-[1-hydroxy-2-[methyl(3-phenylpropyl)sulfonio]-1-phosphonoethyl]phosphinate?
The canonical SMILES for hydroxy-[1-hydroxy-2-[methyl(3-phenylpropyl)sulfonio]-1-phosphonoethyl]phosphinate is C[S+](CCCc1ccccc1)CC(O)(P(=O)([O-])O)P(=O)(O)O.
What is the InChIKey of hydroxy-[1-hydroxy-2-[methyl(3-phenylpropyl)sulfonio]-1-phosphonoethyl]phosphinate?
The InChIKey is PJUGXWDFASJMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O7P2S/c1-22(9-5-8-11-6-3-2-4-7-11)10-12(13,20(14,15)16)21(17,18)19/h2-4,6-7,13H,5,8-10H2,1H3,(H3-,14,15,16,17,18,19).
What are the key properties of hydroxy-[1-hydroxy-2-[methyl(3-phenylpropyl)sulfonio]-1-phosphonoethyl]phosphinate?
hydroxy-[1-hydroxy-2-[methyl(3-phenylpropyl)sulfonio]-1-phosphonoethyl]phosphinate has a molecular weight of 370.30 g/mol, XLogP of 0.24, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-[1-hydroxy-2-[methyl(3-phenylpropyl)sulfonio]-1-phosphonoethyl]phosphinate is sourced from PubChem (CID 16742583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).