[4-[(1R)-2-hydroxy-1-[(2S)-3-hydroxy-1,1-dimethoxypropan-2-yl]oxyethyl]phenyl] trifluoromethanesulfonate

C14H19F3O8S — CID 162408375

IUPAC[4-[(1R)-2-hydroxy-1-[(2S)-3-hydroxy-1,1-dimethoxypropan-2-yl]oxyethyl]phenyl] trifluoromethanesulfonate
SMILESCOC(OC)[C@H](CO)O[C@@H](CO)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C14H19F3O8S/c1-22-13(23-2)12(8-19)24-11(7-18)9-3-5-10(6-4-9)25-26(20,21)14(15,16)17/h3-6,11-13,18-19H,7-8H2,1-2H3/t11-,12-/m0/s1
InChIKeyZJHLCGLESAHOBH-RYUDHWBXSA-N
MW404.36 g/mol
LogP0.94
Rot. Bonds10

About [4-[(1R)-2-hydroxy-1-[(2S)-3-hydroxy-1,1-dimethoxypropan-2-yl]oxyethyl]phenyl] trifluoromethanesulfonate

[4-[(1R)-2-hydroxy-1-[(2S)-3-hydroxy-1,1-dimethoxypropan-2-yl]oxyethyl]phenyl] trifluoromethanesulfonate (PubChem CID 162408375) has the molecular formula C14H19F3O8S and a molecular weight of 404.36 g/mol. Its IUPAC name is [4-[(1R)-2-hydroxy-1-[(2S)-3-hydroxy-1,1-dimethoxypropan-2-yl]oxyethyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[(1R)-2-hydroxy-1-[(2S)-3-hydroxy-1,1-dimethoxypropan-2-yl]oxyethyl]phenyl] trifluoromethanesulfonate
PubChem CID162408375
Molecular FormulaC14H19F3O8S
Molecular Weight404.36 g/mol
Exact Mass404.08
IUPAC Name[4-[(1R)-2-hydroxy-1-[(2S)-3-hydroxy-1,1-dimethoxypropan-2-yl]oxyethyl]phenyl] trifluoromethanesulfonate
SMILESCOC(OC)[C@H](CO)O[C@@H](CO)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C14H19F3O8S/c1-22-13(23-2)12(8-19)24-11(7-18)9-3-5-10(6-4-9)25-26(20,21)14(15,16)17/h3-6,11-13,18-19H,7-8H2,1-2H3/t11-,12-/m0/s1
InChIKeyZJHLCGLESAHOBH-RYUDHWBXSA-N
XLogP0.94
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.36
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(1R)-2-hydroxy-1-[(2S)-3-hydroxy-1,1-dimethoxypropan-2-yl]oxyethyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[(1R)-2-hydroxy-1-[(2S)-3-hydroxy-1,1-dimethoxypropan-2-yl]oxyethyl]phenyl] trifluoromethanesulfonate (CID 162408375) is [4-[(1R)-2-hydroxy-1-[(2S)-3-hydroxy-1,1-dimethoxypropan-2-yl]oxyethyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[(1R)-2-hydroxy-1-[(2S)-3-hydroxy-1,1-dimethoxypropan-2-yl]oxyethyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[(1R)-2-hydroxy-1-[(2S)-3-hydroxy-1,1-dimethoxypropan-2-yl]oxyethyl]phenyl] trifluoromethanesulfonate is COC(OC)[C@H](CO)O[C@@H](CO)c1ccc(OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of [4-[(1R)-2-hydroxy-1-[(2S)-3-hydroxy-1,1-dimethoxypropan-2-yl]oxyethyl]phenyl] trifluoromethanesulfonate?
The InChIKey is ZJHLCGLESAHOBH-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H19F3O8S/c1-22-13(23-2)12(8-19)24-11(7-18)9-3-5-10(6-4-9)25-26(20,21)14(15,16)17/h3-6,11-13,18-19H,7-8H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of [4-[(1R)-2-hydroxy-1-[(2S)-3-hydroxy-1,1-dimethoxypropan-2-yl]oxyethyl]phenyl] trifluoromethanesulfonate?
[4-[(1R)-2-hydroxy-1-[(2S)-3-hydroxy-1,1-dimethoxypropan-2-yl]oxyethyl]phenyl] trifluoromethanesulfonate has a molecular weight of 404.36 g/mol, XLogP of 0.94, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R)-2-hydroxy-1-[(2S)-3-hydroxy-1,1-dimethoxypropan-2-yl]oxyethyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 162408375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).