[(2S,3R,4S,5R)-2,3,4,6-tetrakis(phenylmethoxy)-5-(trifluoromethylsulfonyloxy)hexyl] trifluoromethanesulfonate

C36H36F6O10S2 — CID 10373193

IUPAC[(2S,3R,4S,5R)-2,3,4,6-tetrakis(phenylmethoxy)-5-(trifluoromethylsulfonyloxy)hexyl] trifluoromethanesulfonate
SMILESO=S(=O)(OC[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](COCc1ccccc1)OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C36H36F6O10S2/c37-35(38,39)53(43,44)51-26-31(48-22-28-15-7-2-8-16-28)33(49-23-29-17-9-3-10-18-29)34(50-24-30-19-11-4-12-20-30)32(52-54(45,46)36(40,41)42)25-47-21-27-13-5-1-6-14-27/h1-20,31-34H,21-26H2/t31-,32+,33+,34+/m0/s1
InChIKeyLYQSQMAMAHPGLA-KRFMAMIKSA-N
MW806.80 g/mol
LogP7.06
Rot. Bonds21

About [(2S,3R,4S,5R)-2,3,4,6-tetrakis(phenylmethoxy)-5-(trifluoromethylsulfonyloxy)hexyl] trifluoromethanesulfonate

[(2S,3R,4S,5R)-2,3,4,6-tetrakis(phenylmethoxy)-5-(trifluoromethylsulfonyloxy)hexyl] trifluoromethanesulfonate (PubChem CID 10373193) has the molecular formula C36H36F6O10S2 and a molecular weight of 806.80 g/mol. Its IUPAC name is [(2S,3R,4S,5R)-2,3,4,6-tetrakis(phenylmethoxy)-5-(trifluoromethylsulfonyloxy)hexyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2S,3R,4S,5R)-2,3,4,6-tetrakis(phenylmethoxy)-5-(trifluoromethylsulfonyloxy)hexyl] trifluoromethanesulfonate
PubChem CID10373193
Molecular FormulaC36H36F6O10S2
Molecular Weight806.80 g/mol
Exact Mass806.17
IUPAC Name[(2S,3R,4S,5R)-2,3,4,6-tetrakis(phenylmethoxy)-5-(trifluoromethylsulfonyloxy)hexyl] trifluoromethanesulfonate
SMILESO=S(=O)(OC[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](COCc1ccccc1)OS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C36H36F6O10S2/c37-35(38,39)53(43,44)51-26-31(48-22-28-15-7-2-8-16-28)33(49-23-29-17-9-3-10-18-29)34(50-24-30-19-11-4-12-20-30)32(52-54(45,46)36(40,41)42)25-47-21-27-13-5-1-6-14-27/h1-20,31-34H,21-26H2/t31-,32+,33+,34+/m0/s1
InChIKeyLYQSQMAMAHPGLA-KRFMAMIKSA-N
XLogP7.06
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.80
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,4S)-5-methylsulfonyloxy-2,3,4,6-tetrakis(phenylmethoxy)hexyl] methanesulfonate
CID 134830745
[(1S,2R,3R)-1-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2,3,4-tris(phenylmethoxy)butoxy]methylbenzene
CID 99647470
(2-fluoro-3-phenylmethoxypropyl) trifluoromethanesulfonate
CID 76649585
(2R,3R,4R,5R)-2,3,4,5,6-pentakis(phenylmethoxy)hexan-1-ol
CID 122226978
2,3,4,5,6-pentakis(phenylmethoxy)hexanal
CID 14131714
(2R,3S,4R,5R)-2,3,4,5,6-pentakis(phenylmethoxy)hexanal
CID 11814226
3-phenylmethoxy-2-(trifluoromethylsulfonyloxy)propanoic acid
CID 174204150
(2S,3R,4R,5S,6S,7S,8R,9S,10R,11R)-2,3,4,6,7,8,9,10,11,12-decakis(phenylmethoxy)dodecane-1,5-diol
CID 10653976
[(2R,3R,4R)-5,5-bis(ethylsulfanyl)-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate
CID 71500094
1-methoxy-4-[[(2R,3R,4R,5R)-4-[(4-methoxyphenyl)methoxy]-1,2,5,6-tetrakis(phenylmethoxy)hexan-3-yl]oxymethyl]benzene
CID 10985612
[(1R,2S)-2-phenylmethoxy-1-[(1S,2R)-1,2,3-tris(phenylmethoxy)propyl]but-3-enoxy]methylbenzene
CID 101489173
[(2S,3R,4S)-1,3,4,5-tetrakis(phenylmethoxy)pentan-2-yl] formate
CID 177394840

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R)-2,3,4,6-tetrakis(phenylmethoxy)-5-(trifluoromethylsulfonyloxy)hexyl] trifluoromethanesulfonate?
The IUPAC name of [(2S,3R,4S,5R)-2,3,4,6-tetrakis(phenylmethoxy)-5-(trifluoromethylsulfonyloxy)hexyl] trifluoromethanesulfonate (CID 10373193) is [(2S,3R,4S,5R)-2,3,4,6-tetrakis(phenylmethoxy)-5-(trifluoromethylsulfonyloxy)hexyl] trifluoromethanesulfonate.
What is the SMILES notation for [(2S,3R,4S,5R)-2,3,4,6-tetrakis(phenylmethoxy)-5-(trifluoromethylsulfonyloxy)hexyl] trifluoromethanesulfonate?
The canonical SMILES for [(2S,3R,4S,5R)-2,3,4,6-tetrakis(phenylmethoxy)-5-(trifluoromethylsulfonyloxy)hexyl] trifluoromethanesulfonate is O=S(=O)(OC[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](COCc1ccccc1)OS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [(2S,3R,4S,5R)-2,3,4,6-tetrakis(phenylmethoxy)-5-(trifluoromethylsulfonyloxy)hexyl] trifluoromethanesulfonate?
The InChIKey is LYQSQMAMAHPGLA-KRFMAMIKSA-N. The full InChI is InChI=1S/C36H36F6O10S2/c37-35(38,39)53(43,44)51-26-31(48-22-28-15-7-2-8-16-28)33(49-23-29-17-9-3-10-18-29)34(50-24-30-19-11-4-12-20-30)32(52-54(45,46)36(40,41)42)25-47-21-27-13-5-1-6-14-27/h1-20,31-34H,21-26H2/t31-,32+,33+,34+/m0/s1.
What are the key properties of [(2S,3R,4S,5R)-2,3,4,6-tetrakis(phenylmethoxy)-5-(trifluoromethylsulfonyloxy)hexyl] trifluoromethanesulfonate?
[(2S,3R,4S,5R)-2,3,4,6-tetrakis(phenylmethoxy)-5-(trifluoromethylsulfonyloxy)hexyl] trifluoromethanesulfonate has a molecular weight of 806.80 g/mol, XLogP of 7.06, 21 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R)-2,3,4,6-tetrakis(phenylmethoxy)-5-(trifluoromethylsulfonyloxy)hexyl] trifluoromethanesulfonate is sourced from PubChem (CID 10373193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).