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

C12H20O6P2S — CID 23730015

IUPAChydroxy-[2-[methyl(3-phenylpropyl)sulfonio]-1-phosphonoethyl]phosphinate
SMILESC[S+](CCCc1ccccc1)CC(P(=O)([O-])O)P(=O)(O)O
InChIInChI=1S/C12H20O6P2S/c1-21(9-5-8-11-6-3-2-4-7-11)10-12(19(13,14)15)20(16,17)18/h2-4,6-7,12H,5,8-10H2,1H3,(H3-,13,14,15,16,17,18)
InChIKeyHEGRVMGKUKDYFL-UHFFFAOYSA-N
MW354.30 g/mol
LogP0.92
Rot. Bonds8

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

hydroxy-[2-[methyl(3-phenylpropyl)sulfonio]-1-phosphonoethyl]phosphinate (PubChem CID 23730015) has the molecular formula C12H20O6P2S and a molecular weight of 354.30 g/mol. Its IUPAC name is hydroxy-[2-[methyl(3-phenylpropyl)sulfonio]-1-phosphonoethyl]phosphinate.

Molecular Properties

Compound Namehydroxy-[2-[methyl(3-phenylpropyl)sulfonio]-1-phosphonoethyl]phosphinate
PubChem CID23730015
Molecular FormulaC12H20O6P2S
Molecular Weight354.30 g/mol
Exact Mass354.05
IUPAC Namehydroxy-[2-[methyl(3-phenylpropyl)sulfonio]-1-phosphonoethyl]phosphinate
SMILESC[S+](CCCc1ccccc1)CC(P(=O)([O-])O)P(=O)(O)O
InChIInChI=1S/C12H20O6P2S/c1-21(9-5-8-11-6-3-2-4-7-11)10-12(19(13,14)15)20(16,17)18/h2-4,6-7,12H,5,8-10H2,1H3,(H3-,13,14,15,16,17,18)
InChIKeyHEGRVMGKUKDYFL-UHFFFAOYSA-N
XLogP0.92
TPSA117.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.30
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[2-[methyl(3-phenylpropyl)sulfonio]-1-phosphonoethyl]phosphinate?
The IUPAC name of hydroxy-[2-[methyl(3-phenylpropyl)sulfonio]-1-phosphonoethyl]phosphinate (CID 23730015) is hydroxy-[2-[methyl(3-phenylpropyl)sulfonio]-1-phosphonoethyl]phosphinate.
What is the SMILES notation for hydroxy-[2-[methyl(3-phenylpropyl)sulfonio]-1-phosphonoethyl]phosphinate?
The canonical SMILES for hydroxy-[2-[methyl(3-phenylpropyl)sulfonio]-1-phosphonoethyl]phosphinate is C[S+](CCCc1ccccc1)CC(P(=O)([O-])O)P(=O)(O)O.
What is the InChIKey of hydroxy-[2-[methyl(3-phenylpropyl)sulfonio]-1-phosphonoethyl]phosphinate?
The InChIKey is HEGRVMGKUKDYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O6P2S/c1-21(9-5-8-11-6-3-2-4-7-11)10-12(19(13,14)15)20(16,17)18/h2-4,6-7,12H,5,8-10H2,1H3,(H3-,13,14,15,16,17,18).
What are the key properties of hydroxy-[2-[methyl(3-phenylpropyl)sulfonio]-1-phosphonoethyl]phosphinate?
hydroxy-[2-[methyl(3-phenylpropyl)sulfonio]-1-phosphonoethyl]phosphinate has a molecular weight of 354.30 g/mol, XLogP of 0.92, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-[2-[methyl(3-phenylpropyl)sulfonio]-1-phosphonoethyl]phosphinate is sourced from PubChem (CID 23730015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).