methanesulfonate;[(2S,5S)-5-(methylsulfonyloxymethyl)oxolan-2-yl]methyl-triphenylphosphanium

C26H31O7PS2 — CID 158290284

IUPACmethanesulfonate;[(2S,5S)-5-(methylsulfonyloxymethyl)oxolan-2-yl]methyl-triphenylphosphanium
SMILESCS(=O)(=O)OC[C@@H]1CC[C@@H](C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)O1.CS(=O)(=O)[O-]
InChIInChI=1S/C25H28O4PS.CH4O3S/c1-31(26,27)28-19-21-17-18-22(29-21)20-30(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25;1-5(2,3)4/h2-16,21-22H,17-20H2,1H3;1H3,(H,2,3,4)/q+1;/p-1/t21-,22-;/m0./s1
InChIKeyYPIKPYRTJZKRSR-VROPFNGYSA-M
MW550.64 g/mol
LogP2.67
Rot. Bonds8

About methanesulfonate;[(2S,5S)-5-(methylsulfonyloxymethyl)oxolan-2-yl]methyl-triphenylphosphanium

methanesulfonate;[(2S,5S)-5-(methylsulfonyloxymethyl)oxolan-2-yl]methyl-triphenylphosphanium (PubChem CID 158290284) has the molecular formula C26H31O7PS2 and a molecular weight of 550.64 g/mol. Its IUPAC name is methanesulfonate;[(2S,5S)-5-(methylsulfonyloxymethyl)oxolan-2-yl]methyl-triphenylphosphanium.

Molecular Properties

Compound Namemethanesulfonate;[(2S,5S)-5-(methylsulfonyloxymethyl)oxolan-2-yl]methyl-triphenylphosphanium
PubChem CID158290284
Molecular FormulaC26H31O7PS2
Molecular Weight550.64 g/mol
Exact Mass550.12
IUPAC Namemethanesulfonate;[(2S,5S)-5-(methylsulfonyloxymethyl)oxolan-2-yl]methyl-triphenylphosphanium
SMILESCS(=O)(=O)OC[C@@H]1CC[C@@H](C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)O1.CS(=O)(=O)[O-]
InChIInChI=1S/C25H28O4PS.CH4O3S/c1-31(26,27)28-19-21-17-18-22(29-21)20-30(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25;1-5(2,3)4/h2-16,21-22H,17-20H2,1H3;1H3,(H,2,3,4)/q+1;/p-1/t21-,22-;/m0./s1
InChIKeyYPIKPYRTJZKRSR-VROPFNGYSA-M
XLogP2.67
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.64
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanesulfonate;[(2S,5S)-5-(methylsulfonyloxymethyl)oxolan-2-yl]methyl-triphenylphosphanium?
The IUPAC name of methanesulfonate;[(2S,5S)-5-(methylsulfonyloxymethyl)oxolan-2-yl]methyl-triphenylphosphanium (CID 158290284) is methanesulfonate;[(2S,5S)-5-(methylsulfonyloxymethyl)oxolan-2-yl]methyl-triphenylphosphanium.
What is the SMILES notation for methanesulfonate;[(2S,5S)-5-(methylsulfonyloxymethyl)oxolan-2-yl]methyl-triphenylphosphanium?
The canonical SMILES for methanesulfonate;[(2S,5S)-5-(methylsulfonyloxymethyl)oxolan-2-yl]methyl-triphenylphosphanium is CS(=O)(=O)OC[C@@H]1CC[C@@H](C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)O1.CS(=O)(=O)[O-].
What is the InChIKey of methanesulfonate;[(2S,5S)-5-(methylsulfonyloxymethyl)oxolan-2-yl]methyl-triphenylphosphanium?
The InChIKey is YPIKPYRTJZKRSR-VROPFNGYSA-M. The full InChI is InChI=1S/C25H28O4PS.CH4O3S/c1-31(26,27)28-19-21-17-18-22(29-21)20-30(23-11-5-2-6-12-23,24-13-7-3-8-14-24)25-15-9-4-10-16-25;1-5(2,3)4/h2-16,21-22H,17-20H2,1H3;1H3,(H,2,3,4)/q+1;/p-1/t21-,22-;/m0./s1.
What are the key properties of methanesulfonate;[(2S,5S)-5-(methylsulfonyloxymethyl)oxolan-2-yl]methyl-triphenylphosphanium?
methanesulfonate;[(2S,5S)-5-(methylsulfonyloxymethyl)oxolan-2-yl]methyl-triphenylphosphanium has a molecular weight of 550.64 g/mol, XLogP of 2.67, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonate;[(2S,5S)-5-(methylsulfonyloxymethyl)oxolan-2-yl]methyl-triphenylphosphanium is sourced from PubChem (CID 158290284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).