[4-[(2R,6S)-5-hydroxy-6-(hydroxymethyl)-1,4-dioxan-2-yl]phenyl] trifluoromethanesulfonate

C12H13F3O7S — CID 162407703

IUPAC[4-[(2R,6S)-5-hydroxy-6-(hydroxymethyl)-1,4-dioxan-2-yl]phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc([C@@H]2COC(O)[C@H](CO)O2)cc1)C(F)(F)F
InChIInChI=1S/C12H13F3O7S/c13-12(14,15)23(18,19)22-8-3-1-7(2-4-8)10-6-20-11(17)9(5-16)21-10/h1-4,9-11,16-17H,5-6H2/t9-,10-,11?/m0/s1
InChIKeyPTBVFWRBSCEDJY-QRHSGQBVSA-N
MW358.29 g/mol
LogP0.68
Rot. Bonds4

About [4-[(2R,6S)-5-hydroxy-6-(hydroxymethyl)-1,4-dioxan-2-yl]phenyl] trifluoromethanesulfonate

[4-[(2R,6S)-5-hydroxy-6-(hydroxymethyl)-1,4-dioxan-2-yl]phenyl] trifluoromethanesulfonate (PubChem CID 162407703) has the molecular formula C12H13F3O7S and a molecular weight of 358.29 g/mol. Its IUPAC name is [4-[(2R,6S)-5-hydroxy-6-(hydroxymethyl)-1,4-dioxan-2-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[(2R,6S)-5-hydroxy-6-(hydroxymethyl)-1,4-dioxan-2-yl]phenyl] trifluoromethanesulfonate
PubChem CID162407703
Molecular FormulaC12H13F3O7S
Molecular Weight358.29 g/mol
Exact Mass358.03
IUPAC Name[4-[(2R,6S)-5-hydroxy-6-(hydroxymethyl)-1,4-dioxan-2-yl]phenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc([C@@H]2COC(O)[C@H](CO)O2)cc1)C(F)(F)F
InChIInChI=1S/C12H13F3O7S/c13-12(14,15)23(18,19)22-8-3-1-7(2-4-8)10-6-20-11(17)9(5-16)21-10/h1-4,9-11,16-17H,5-6H2/t9-,10-,11?/m0/s1
InChIKeyPTBVFWRBSCEDJY-QRHSGQBVSA-N
XLogP0.68
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.29
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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CID 13924389
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4-Methoxybenzyl O-(2-sulfoglucoside)
CID 74083239
Glucosidase inhibitor, 6a
CID 14730356
[4-[2,2-Difluoro-1-(2-methoxyethoxymethoxy)ethenyl]phenyl] trifluoromethanesulfonate
CID 11200175
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(4-hydroxyphenyl)methoxy]oxane-3,4,5-triol
CID 49871128
(2R,3R,4S,5S,6R)-2-[(1R,2R)-2,3-dihydroxy-1-(4-hydroxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162896256
4-Trifluoromethylphenyl-beta-D-glucopyranoside
CID 102400323
[4-[(2R,3S,4R,5S)-5-(dimethoxymethyl)-3,4-dihydroxyoxolan-2-yl]phenyl] trifluoromethanesulfonate
CID 162406279
[4-[(1R)-2-hydroxy-1-[(2S)-3-hydroxy-1,1-dimethoxypropan-2-yl]oxyethyl]phenyl] trifluoromethanesulfonate
CID 162408375
(3R,4S,5R,6R)-5-fluoro-6-(hydroxymethyl)-4-[1-(4-methoxyphenyl)ethoxy]oxane-2,3,5-triol
CID 18637692

Frequently Asked Questions

What is the IUPAC name of [4-[(2R,6S)-5-hydroxy-6-(hydroxymethyl)-1,4-dioxan-2-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[(2R,6S)-5-hydroxy-6-(hydroxymethyl)-1,4-dioxan-2-yl]phenyl] trifluoromethanesulfonate (CID 162407703) is [4-[(2R,6S)-5-hydroxy-6-(hydroxymethyl)-1,4-dioxan-2-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[(2R,6S)-5-hydroxy-6-(hydroxymethyl)-1,4-dioxan-2-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[(2R,6S)-5-hydroxy-6-(hydroxymethyl)-1,4-dioxan-2-yl]phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc([C@@H]2COC(O)[C@H](CO)O2)cc1)C(F)(F)F.
What is the InChIKey of [4-[(2R,6S)-5-hydroxy-6-(hydroxymethyl)-1,4-dioxan-2-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is PTBVFWRBSCEDJY-QRHSGQBVSA-N. The full InChI is InChI=1S/C12H13F3O7S/c13-12(14,15)23(18,19)22-8-3-1-7(2-4-8)10-6-20-11(17)9(5-16)21-10/h1-4,9-11,16-17H,5-6H2/t9-,10-,11?/m0/s1.
What are the key properties of [4-[(2R,6S)-5-hydroxy-6-(hydroxymethyl)-1,4-dioxan-2-yl]phenyl] trifluoromethanesulfonate?
[4-[(2R,6S)-5-hydroxy-6-(hydroxymethyl)-1,4-dioxan-2-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 358.29 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R,6S)-5-hydroxy-6-(hydroxymethyl)-1,4-dioxan-2-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 162407703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).