hydroxy-[2-[methyl(4-phenylbutyl)sulfonio]-1-phosphonoethyl]phosphinate

C13H22O6P2S — CID 23730013

IUPAChydroxy-[2-[methyl(4-phenylbutyl)sulfonio]-1-phosphonoethyl]phosphinate
SMILESC[S+](CCCCc1ccccc1)CC(P(=O)([O-])O)P(=O)(O)O
InChIInChI=1S/C13H22O6P2S/c1-22(11-13(20(14,15)16)21(17,18)19)10-6-5-9-12-7-3-2-4-8-12/h2-4,7-8,13H,5-6,9-11H2,1H3,(H3-,14,15,16,17,18,19)
InChIKeyAHAAXNKKMANTQS-UHFFFAOYSA-N
MW368.33 g/mol
LogP1.31
Rot. Bonds9

About hydroxy-[2-[methyl(4-phenylbutyl)sulfonio]-1-phosphonoethyl]phosphinate

hydroxy-[2-[methyl(4-phenylbutyl)sulfonio]-1-phosphonoethyl]phosphinate (PubChem CID 23730013) has the molecular formula C13H22O6P2S and a molecular weight of 368.33 g/mol. Its IUPAC name is hydroxy-[2-[methyl(4-phenylbutyl)sulfonio]-1-phosphonoethyl]phosphinate.

Molecular Properties

Compound Namehydroxy-[2-[methyl(4-phenylbutyl)sulfonio]-1-phosphonoethyl]phosphinate
PubChem CID23730013
Molecular FormulaC13H22O6P2S
Molecular Weight368.33 g/mol
Exact Mass368.06
IUPAC Namehydroxy-[2-[methyl(4-phenylbutyl)sulfonio]-1-phosphonoethyl]phosphinate
SMILESC[S+](CCCCc1ccccc1)CC(P(=O)([O-])O)P(=O)(O)O
InChIInChI=1S/C13H22O6P2S/c1-22(11-13(20(14,15)16)21(17,18)19)10-6-5-9-12-7-3-2-4-8-12/h2-4,7-8,13H,5-6,9-11H2,1H3,(H3-,14,15,16,17,18,19)
InChIKeyAHAAXNKKMANTQS-UHFFFAOYSA-N
XLogP1.31
TPSA117.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.33
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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(4-phenylbutyl)sulfonio]-1-phosphonoethyl]phosphinate?
The IUPAC name of hydroxy-[2-[methyl(4-phenylbutyl)sulfonio]-1-phosphonoethyl]phosphinate (CID 23730013) is hydroxy-[2-[methyl(4-phenylbutyl)sulfonio]-1-phosphonoethyl]phosphinate.
What is the SMILES notation for hydroxy-[2-[methyl(4-phenylbutyl)sulfonio]-1-phosphonoethyl]phosphinate?
The canonical SMILES for hydroxy-[2-[methyl(4-phenylbutyl)sulfonio]-1-phosphonoethyl]phosphinate is C[S+](CCCCc1ccccc1)CC(P(=O)([O-])O)P(=O)(O)O.
What is the InChIKey of hydroxy-[2-[methyl(4-phenylbutyl)sulfonio]-1-phosphonoethyl]phosphinate?
The InChIKey is AHAAXNKKMANTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O6P2S/c1-22(11-13(20(14,15)16)21(17,18)19)10-6-5-9-12-7-3-2-4-8-12/h2-4,7-8,13H,5-6,9-11H2,1H3,(H3-,14,15,16,17,18,19).
What are the key properties of hydroxy-[2-[methyl(4-phenylbutyl)sulfonio]-1-phosphonoethyl]phosphinate?
hydroxy-[2-[methyl(4-phenylbutyl)sulfonio]-1-phosphonoethyl]phosphinate has a molecular weight of 368.33 g/mol, XLogP of 1.31, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-[2-[methyl(4-phenylbutyl)sulfonio]-1-phosphonoethyl]phosphinate is sourced from PubChem (CID 23730013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).