(2S,3R,4S,5S)-2-(benzenesulfinylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol

C18H18F3NO5S — CID 171557621

IUPAC(2S,3R,4S,5S)-2-(benzenesulfinylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
SMILESO=S(C[C@H]1OC[C@H](Oc2cccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)c1ccccc1
InChIInChI=1S/C18H18F3NO5S/c19-18(20,21)14-7-4-8-15(22-14)27-12-9-26-13(17(24)16(12)23)10-28(25)11-5-2-1-3-6-11/h1-8,12-13,16-17,23-24H,9-10H2/t12-,13+,16+,17-,28?/m0/s1
InChIKeyAJRVTLRUODFVGI-ICPIDHIXSA-N
MW417.41 g/mol
LogP1.78
Rot. Bonds5

About (2S,3R,4S,5S)-2-(benzenesulfinylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol

(2S,3R,4S,5S)-2-(benzenesulfinylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol (PubChem CID 171557621) has the molecular formula C18H18F3NO5S and a molecular weight of 417.41 g/mol. Its IUPAC name is (2S,3R,4S,5S)-2-(benzenesulfinylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4S,5S)-2-(benzenesulfinylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
PubChem CID171557621
Molecular FormulaC18H18F3NO5S
Molecular Weight417.41 g/mol
Exact Mass417.09
IUPAC Name(2S,3R,4S,5S)-2-(benzenesulfinylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
SMILESO=S(C[C@H]1OC[C@H](Oc2cccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)c1ccccc1
InChIInChI=1S/C18H18F3NO5S/c19-18(20,21)14-7-4-8-15(22-14)27-12-9-26-13(17(24)16(12)23)10-28(25)11-5-2-1-3-6-11/h1-8,12-13,16-17,23-24H,9-10H2/t12-,13+,16+,17-,28?/m0/s1
InChIKeyAJRVTLRUODFVGI-ICPIDHIXSA-N
XLogP1.78
TPSA88.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4S,5S)-2-(benzenesulfinylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol with MolForge

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Related Compounds

1-(2-Aminophenyl)sulfanyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-ol
CID 2809221
[(2R,3R,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxan-2-yl]methyl (2Z)-N-methylpenta-2,4-dienimidate
CID 171556723
(2S,3R,4S,5S)-2-(pyridin-2-ylsulfanylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171556783
(2S,3R,4S,5S)-2-(benzenesulfonylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171556828
lithium (2S,3S,4S)-4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]pentane-2,3-diol
CID 171556931
(2R,3R,4S,5R,6R)-2,6-dimethyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557033
2-[[(3aR,4S,7S,7aR)-2,2-dimethyl-4-(phenylsulfanylmethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-(1,1-difluoroethyl)pyridine
CID 171557257
(2R,3R,4S,5R,6R)-2-methyl-6-propa-1,2-dienyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557276
(2R,3R,4S,5R,6R)-6-(3-hydroxyprop-1-ynyl)-2-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557315
(2R,3R,4S,5S)-2-(phenoxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557533
(2R,3R,4S,5S)-2-ethynyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557619
(2S,3R,4S,5S)-5-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-2-yl]oxy-2-(phenylsulfanylmethyl)oxane-3,4-diol
CID 171557807

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-2-(benzenesulfinylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
The IUPAC name of (2S,3R,4S,5S)-2-(benzenesulfinylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol (CID 171557621) is (2S,3R,4S,5S)-2-(benzenesulfinylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol.
What is the SMILES notation for (2S,3R,4S,5S)-2-(benzenesulfinylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
The canonical SMILES for (2S,3R,4S,5S)-2-(benzenesulfinylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol is O=S(C[C@H]1OC[C@H](Oc2cccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)c1ccccc1.
What is the InChIKey of (2S,3R,4S,5S)-2-(benzenesulfinylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
The InChIKey is AJRVTLRUODFVGI-ICPIDHIXSA-N. The full InChI is InChI=1S/C18H18F3NO5S/c19-18(20,21)14-7-4-8-15(22-14)27-12-9-26-13(17(24)16(12)23)10-28(25)11-5-2-1-3-6-11/h1-8,12-13,16-17,23-24H,9-10H2/t12-,13+,16+,17-,28?/m0/s1.
What are the key properties of (2S,3R,4S,5S)-2-(benzenesulfinylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol?
(2S,3R,4S,5S)-2-(benzenesulfinylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol has a molecular weight of 417.41 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S)-2-(benzenesulfinylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol is sourced from PubChem (CID 171557621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).