[(2R,5S)-5-[[methylsulfonyloxy(triphenyl)-λ5-phosphanyl]methyl]oxolan-2-yl]methyl methanesulfonate

C26H31O7PS2 — CID 118169331

IUPAC[(2R,5S)-5-[[methylsulfonyloxy(triphenyl)-λ5-phosphanyl]methyl]oxolan-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@H]1CC[C@@H](CP(OS(C)(=O)=O)(c2ccccc2)(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C26H31O7PS2/c1-35(27,28)31-20-22-18-19-23(32-22)21-34(33-36(2,29)30,24-12-6-3-7-13-24,25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3-17,22-23H,18-21H2,1-2H3/t22-,23+/m1/s1
InChIKeyOBAOQLGFZINEJI-PKTZIBPZSA-N
MW550.64 g/mol
LogP2.93
Rot. Bonds10

About [(2R,5S)-5-[[methylsulfonyloxy(triphenyl)-λ5-phosphanyl]methyl]oxolan-2-yl]methyl methanesulfonate

[(2R,5S)-5-[[methylsulfonyloxy(triphenyl)-λ5-phosphanyl]methyl]oxolan-2-yl]methyl methanesulfonate (PubChem CID 118169331) has the molecular formula C26H31O7PS2 and a molecular weight of 550.64 g/mol. Its IUPAC name is [(2R,5S)-5-[[methylsulfonyloxy(triphenyl)-λ5-phosphanyl]methyl]oxolan-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(2R,5S)-5-[[methylsulfonyloxy(triphenyl)-λ5-phosphanyl]methyl]oxolan-2-yl]methyl methanesulfonate
PubChem CID118169331
Molecular FormulaC26H31O7PS2
Molecular Weight550.64 g/mol
Exact Mass550.12
IUPAC Name[(2R,5S)-5-[[methylsulfonyloxy(triphenyl)-λ5-phosphanyl]methyl]oxolan-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@H]1CC[C@@H](CP(OS(C)(=O)=O)(c2ccccc2)(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C26H31O7PS2/c1-35(27,28)31-20-22-18-19-23(32-22)21-34(33-36(2,29)30,24-12-6-3-7-13-24,25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3-17,22-23H,18-21H2,1-2H3/t22-,23+/m1/s1
InChIKeyOBAOQLGFZINEJI-PKTZIBPZSA-N
XLogP2.93
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.64
LogP ≤ 52.93
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'}

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Related Compounds

methanesulfonate;[(2S,5S)-5-(methylsulfonyloxymethyl)oxolan-2-yl]methyl-triphenylphosphanium
CID 158290284
(2S,5S)-5-(methylsulfonyloxymethyl)oxolane-2-carboxylic acid
CID 118169167
[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl methanesulfonate
CID 11195526
[(2R)-oxan-2-yl]methyl methanesulfonate
CID 86621777
2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-ylmethyl methanesulfonate
CID 130639759
[(2R,4S)-2-(4-chlorophenyl)-2-ethyl-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 143933608
[(2S)-2-(methylsulfonyloxymethyl)cyclohexyl]methyl methanesulfonate
CID 58665661
benzyl methanesulfonate;formaldehyde
CID 175233269
[(2R)-oxiran-2-yl]methyl benzenesulfonate
CID 14419639
[(2R,4aS,5R,10bS)-9-chloro-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl methanesulfonate
CID 59777758
(2-benzyl-1,1-dioxo-1,2-thiazolidin-3-yl)methyl methanesulfonate
CID 169259572
[(4S)-3,4,5,6-tetrahydro-1H-2,5-benzoxazocin-4-yl]methyl methanesulfonate
CID 90160783

Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-5-[[methylsulfonyloxy(triphenyl)-λ5-phosphanyl]methyl]oxolan-2-yl]methyl methanesulfonate?
The IUPAC name of [(2R,5S)-5-[[methylsulfonyloxy(triphenyl)-λ5-phosphanyl]methyl]oxolan-2-yl]methyl methanesulfonate (CID 118169331) is [(2R,5S)-5-[[methylsulfonyloxy(triphenyl)-λ5-phosphanyl]methyl]oxolan-2-yl]methyl methanesulfonate.
What is the SMILES notation for [(2R,5S)-5-[[methylsulfonyloxy(triphenyl)-λ5-phosphanyl]methyl]oxolan-2-yl]methyl methanesulfonate?
The canonical SMILES for [(2R,5S)-5-[[methylsulfonyloxy(triphenyl)-λ5-phosphanyl]methyl]oxolan-2-yl]methyl methanesulfonate is CS(=O)(=O)OC[C@H]1CC[C@@H](CP(OS(C)(=O)=O)(c2ccccc2)(c2ccccc2)c2ccccc2)O1.
What is the InChIKey of [(2R,5S)-5-[[methylsulfonyloxy(triphenyl)-λ5-phosphanyl]methyl]oxolan-2-yl]methyl methanesulfonate?
The InChIKey is OBAOQLGFZINEJI-PKTZIBPZSA-N. The full InChI is InChI=1S/C26H31O7PS2/c1-35(27,28)31-20-22-18-19-23(32-22)21-34(33-36(2,29)30,24-12-6-3-7-13-24,25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3-17,22-23H,18-21H2,1-2H3/t22-,23+/m1/s1.
What are the key properties of [(2R,5S)-5-[[methylsulfonyloxy(triphenyl)-λ5-phosphanyl]methyl]oxolan-2-yl]methyl methanesulfonate?
[(2R,5S)-5-[[methylsulfonyloxy(triphenyl)-λ5-phosphanyl]methyl]oxolan-2-yl]methyl methanesulfonate has a molecular weight of 550.64 g/mol, XLogP of 2.93, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-5-[[methylsulfonyloxy(triphenyl)-λ5-phosphanyl]methyl]oxolan-2-yl]methyl methanesulfonate is sourced from PubChem (CID 118169331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).