[4-[(2R,3S,4R,5S)-5-(dimethoxymethyl)-3,4-dihydroxyoxolan-2-yl]phenyl] trifluoromethanesulfonate

C14H17F3O8S — CID 162406279

IUPAC[4-[(2R,3S,4R,5S)-5-(dimethoxymethyl)-3,4-dihydroxyoxolan-2-yl]phenyl] trifluoromethanesulfonate
SMILESCOC(OC)[C@H]1O[C@H](c2ccc(OS(=O)(=O)C(F)(F)F)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H17F3O8S/c1-22-13(23-2)12-10(19)9(18)11(24-12)7-3-5-8(6-4-7)25-26(20,21)14(15,16)17/h3-6,9-13,18-19H,1-2H3/t9-,10+,11+,12-/m0/s1
InChIKeyHRXGRKSKCWBPKP-QCNOEVLYSA-N
MW402.34 g/mol
LogP0.70
Rot. Bonds6

About [4-[(2R,3S,4R,5S)-5-(dimethoxymethyl)-3,4-dihydroxyoxolan-2-yl]phenyl] trifluoromethanesulfonate

[4-[(2R,3S,4R,5S)-5-(dimethoxymethyl)-3,4-dihydroxyoxolan-2-yl]phenyl] trifluoromethanesulfonate (PubChem CID 162406279) has the molecular formula C14H17F3O8S and a molecular weight of 402.34 g/mol. Its IUPAC name is [4-[(2R,3S,4R,5S)-5-(dimethoxymethyl)-3,4-dihydroxyoxolan-2-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[(2R,3S,4R,5S)-5-(dimethoxymethyl)-3,4-dihydroxyoxolan-2-yl]phenyl] trifluoromethanesulfonate
PubChem CID162406279
Molecular FormulaC14H17F3O8S
Molecular Weight402.34 g/mol
Exact Mass402.06
IUPAC Name[4-[(2R,3S,4R,5S)-5-(dimethoxymethyl)-3,4-dihydroxyoxolan-2-yl]phenyl] trifluoromethanesulfonate
SMILESCOC(OC)[C@H]1O[C@H](c2ccc(OS(=O)(=O)C(F)(F)F)cc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H17F3O8S/c1-22-13(23-2)12-10(19)9(18)11(24-12)7-3-5-8(6-4-7)25-26(20,21)14(15,16)17/h3-6,9-13,18-19H,1-2H3/t9-,10+,11+,12-/m0/s1
InChIKeyHRXGRKSKCWBPKP-QCNOEVLYSA-N
XLogP0.70
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.34
LogP ≤ 50.70
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-[(2R,3S,4R,5S)-5-(dimethoxymethyl)-3,4-dihydroxyoxolan-2-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[(2R,3S,4R,5S)-5-(dimethoxymethyl)-3,4-dihydroxyoxolan-2-yl]phenyl] trifluoromethanesulfonate (CID 162406279) is [4-[(2R,3S,4R,5S)-5-(dimethoxymethyl)-3,4-dihydroxyoxolan-2-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[(2R,3S,4R,5S)-5-(dimethoxymethyl)-3,4-dihydroxyoxolan-2-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[(2R,3S,4R,5S)-5-(dimethoxymethyl)-3,4-dihydroxyoxolan-2-yl]phenyl] trifluoromethanesulfonate is COC(OC)[C@H]1O[C@H](c2ccc(OS(=O)(=O)C(F)(F)F)cc2)[C@@H](O)[C@H]1O.
What is the InChIKey of [4-[(2R,3S,4R,5S)-5-(dimethoxymethyl)-3,4-dihydroxyoxolan-2-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is HRXGRKSKCWBPKP-QCNOEVLYSA-N. The full InChI is InChI=1S/C14H17F3O8S/c1-22-13(23-2)12-10(19)9(18)11(24-12)7-3-5-8(6-4-7)25-26(20,21)14(15,16)17/h3-6,9-13,18-19H,1-2H3/t9-,10+,11+,12-/m0/s1.
What are the key properties of [4-[(2R,3S,4R,5S)-5-(dimethoxymethyl)-3,4-dihydroxyoxolan-2-yl]phenyl] trifluoromethanesulfonate?
[4-[(2R,3S,4R,5S)-5-(dimethoxymethyl)-3,4-dihydroxyoxolan-2-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 402.34 g/mol, XLogP of 0.70, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R,3S,4R,5S)-5-(dimethoxymethyl)-3,4-dihydroxyoxolan-2-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 162406279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).