[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-phenylsulfanyloxolan-2-yl]methyl trifluoromethanesulfonate

C26H25F3O6S2 — CID 11124519

IUPAC[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-phenylsulfanyloxolan-2-yl]methyl trifluoromethanesulfonate
SMILESO=S(=O)(OC[C@H]1O[C@H](Sc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C26H25F3O6S2/c27-26(28,29)37(30,31)34-18-22-23(32-16-19-10-4-1-5-11-19)24(33-17-20-12-6-2-7-13-20)25(35-22)36-21-14-8-3-9-15-21/h1-15,22-25H,16-18H2/t22-,23+,24-,25-/m1/s1
InChIKeyVNYIDQSFIJPGOU-ZFFYZDHPSA-N
MW554.61 g/mol
LogP5.54
Rot. Bonds11

About [(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-phenylsulfanyloxolan-2-yl]methyl trifluoromethanesulfonate

[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-phenylsulfanyloxolan-2-yl]methyl trifluoromethanesulfonate (PubChem CID 11124519) has the molecular formula C26H25F3O6S2 and a molecular weight of 554.61 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-phenylsulfanyloxolan-2-yl]methyl trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-phenylsulfanyloxolan-2-yl]methyl trifluoromethanesulfonate
PubChem CID11124519
Molecular FormulaC26H25F3O6S2
Molecular Weight554.61 g/mol
Exact Mass554.10
IUPAC Name[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-phenylsulfanyloxolan-2-yl]methyl trifluoromethanesulfonate
SMILESO=S(=O)(OC[C@H]1O[C@H](Sc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C26H25F3O6S2/c27-26(28,29)37(30,31)34-18-22-23(32-16-19-10-4-1-5-11-19)24(33-17-20-12-6-2-7-13-20)25(35-22)36-21-14-8-3-9-15-21/h1-15,22-25H,16-18H2/t22-,23+,24-,25-/m1/s1
InChIKeyVNYIDQSFIJPGOU-ZFFYZDHPSA-N
XLogP5.54
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.61
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-phenylsulfanyloxolan-2-yl]methyl trifluoromethanesulfonate with MolForge

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Related Compounds

Thiophene, tetrahydro-3,4-dibenzyloxy-, 1,1-dioxide, (Z)-
CID 3053243
Thiophene, tetrahydro-3,4-dibenzyloxy-, 1,1-dioxide, (E)-
CID 3053244
2,3,5-tri-O-benzyl-1,4-dideoxy-1,4-epithio-D-arabinitol
CID 10645810
(2S,3S,4S,5S,6R)-2-(fluoromethyl)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxane
CID 66728357
(5S,9S,10S)-8-(benzenesulfonyl)-6,6-difluoro-2,2-dimethyl-9-phenylmethoxy-1,3-dioxaspiro[4.5]dec-7-en-10-ol
CID 11190520
[3-(Benzenesulfonyl)-2,2-difluoro-1-phenylbut-3-enoxy]methylbenzene
CID 72708013
[(1R,5R,6S)-5,6-bis(benzenesulfonyl)-3-fluorocyclohex-2-en-1-yl]oxymethylbenzene
CID 134854229
(2R,3S,4S,5R,6R)-2-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-phenylsulfanyloxane
CID 134936710
1,2-Bis(phenylmethoxy)-3-phenylthiopropane
CID 4573537
(2R,3S,4R)-3,4-bis(benzyloxy)-2-((benzyloxy)methyl)-6-((2-methylallyl)sulfonyl)tetrahydro-2H-pyran
CID 156044967
1-[(2S)-3,3-difluoro-3-phenyl-2-phenylmethoxypropyl]sulfinyl-4-methylbenzene
CID 101624772
1-Phenyl-3-phenylmethoxythiolan-1-ium;trifluoromethanesulfonate
CID 18350128

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-phenylsulfanyloxolan-2-yl]methyl trifluoromethanesulfonate?
The IUPAC name of [(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-phenylsulfanyloxolan-2-yl]methyl trifluoromethanesulfonate (CID 11124519) is [(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-phenylsulfanyloxolan-2-yl]methyl trifluoromethanesulfonate.
What is the SMILES notation for [(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-phenylsulfanyloxolan-2-yl]methyl trifluoromethanesulfonate?
The canonical SMILES for [(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-phenylsulfanyloxolan-2-yl]methyl trifluoromethanesulfonate is O=S(=O)(OC[C@H]1O[C@H](Sc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)C(F)(F)F.
What is the InChIKey of [(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-phenylsulfanyloxolan-2-yl]methyl trifluoromethanesulfonate?
The InChIKey is VNYIDQSFIJPGOU-ZFFYZDHPSA-N. The full InChI is InChI=1S/C26H25F3O6S2/c27-26(28,29)37(30,31)34-18-22-23(32-16-19-10-4-1-5-11-19)24(33-17-20-12-6-2-7-13-20)25(35-22)36-21-14-8-3-9-15-21/h1-15,22-25H,16-18H2/t22-,23+,24-,25-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-phenylsulfanyloxolan-2-yl]methyl trifluoromethanesulfonate?
[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-phenylsulfanyloxolan-2-yl]methyl trifluoromethanesulfonate has a molecular weight of 554.61 g/mol, XLogP of 5.54, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-phenylsulfanyloxolan-2-yl]methyl trifluoromethanesulfonate is sourced from PubChem (CID 11124519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).