(2S,3R,4S,5S)-5-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-2-yl]oxy-2-(phenylsulfanylmethyl)oxane-3,4-diol

C18H18F3NO5S — CID 171557807

IUPAC(2S,3R,4S,5S)-5-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-2-yl]oxy-2-(phenylsulfanylmethyl)oxane-3,4-diol
SMILES[O-][n+]1c(O[C@H]2CO[C@H](CSc3ccccc3)[C@H](O)[C@@H]2O)cccc1C(F)(F)F
InChIInChI=1S/C18H18F3NO5S/c19-18(20,21)14-7-4-8-15(22(14)25)27-12-9-26-13(17(24)16(12)23)10-28-11-5-2-1-3-6-11/h1-8,12-13,16-17,23-24H,9-10H2/t12-,13+,16+,17-/m0/s1
InChIKeyGSCZHJCFDRPDCH-IXKJSCDLSA-N
MW417.41 g/mol
LogP2.00
Rot. Bonds5

About (2S,3R,4S,5S)-5-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-2-yl]oxy-2-(phenylsulfanylmethyl)oxane-3,4-diol

(2S,3R,4S,5S)-5-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-2-yl]oxy-2-(phenylsulfanylmethyl)oxane-3,4-diol (PubChem CID 171557807) has the molecular formula C18H18F3NO5S and a molecular weight of 417.41 g/mol. Its IUPAC name is (2S,3R,4S,5S)-5-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-2-yl]oxy-2-(phenylsulfanylmethyl)oxane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4S,5S)-5-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-2-yl]oxy-2-(phenylsulfanylmethyl)oxane-3,4-diol
PubChem CID171557807
Molecular FormulaC18H18F3NO5S
Molecular Weight417.41 g/mol
Exact Mass417.09
IUPAC Name(2S,3R,4S,5S)-5-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-2-yl]oxy-2-(phenylsulfanylmethyl)oxane-3,4-diol
SMILES[O-][n+]1c(O[C@H]2CO[C@H](CSc3ccccc3)[C@H](O)[C@@H]2O)cccc1C(F)(F)F
InChIInChI=1S/C18H18F3NO5S/c19-18(20,21)14-7-4-8-15(22(14)25)27-12-9-26-13(17(24)16(12)23)10-28-11-5-2-1-3-6-11/h1-8,12-13,16-17,23-24H,9-10H2/t12-,13+,16+,17-/m0/s1
InChIKeyGSCZHJCFDRPDCH-IXKJSCDLSA-N
XLogP2.00
TPSA85.86 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 ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-Aminophenyl)sulfanyl-3-[[6-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-ol
CID 2809221
(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,5S)-2-(phenoxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557533
(2S,3R,4S,5S)-2-(benzenesulfinylmethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171557621
2-Methoxy-6-(trifluoromethyl)pyridine;2-methyloxane-3,4-diol
CID 171557829
(2S,3R,4S,5R)-5-[[6-(1,1-difluoroethyl)-2-pyridinyl]oxy]-4-(hydroxymethyl)-2-(phenylsulfanylmethyl)oxan-3-ol
CID 171557953
(2R,3R,4S,5R,6R)-6-ethyl-2-methyl-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]oxane-3,4-diol
CID 171558294

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-5-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-2-yl]oxy-2-(phenylsulfanylmethyl)oxane-3,4-diol?
The IUPAC name of (2S,3R,4S,5S)-5-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-2-yl]oxy-2-(phenylsulfanylmethyl)oxane-3,4-diol (CID 171557807) is (2S,3R,4S,5S)-5-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-2-yl]oxy-2-(phenylsulfanylmethyl)oxane-3,4-diol.
What is the SMILES notation for (2S,3R,4S,5S)-5-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-2-yl]oxy-2-(phenylsulfanylmethyl)oxane-3,4-diol?
The canonical SMILES for (2S,3R,4S,5S)-5-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-2-yl]oxy-2-(phenylsulfanylmethyl)oxane-3,4-diol is [O-][n+]1c(O[C@H]2CO[C@H](CSc3ccccc3)[C@H](O)[C@@H]2O)cccc1C(F)(F)F.
What is the InChIKey of (2S,3R,4S,5S)-5-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-2-yl]oxy-2-(phenylsulfanylmethyl)oxane-3,4-diol?
The InChIKey is GSCZHJCFDRPDCH-IXKJSCDLSA-N. The full InChI is InChI=1S/C18H18F3NO5S/c19-18(20,21)14-7-4-8-15(22(14)25)27-12-9-26-13(17(24)16(12)23)10-28-11-5-2-1-3-6-11/h1-8,12-13,16-17,23-24H,9-10H2/t12-,13+,16+,17-/m0/s1.
What are the key properties of (2S,3R,4S,5S)-5-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-2-yl]oxy-2-(phenylsulfanylmethyl)oxane-3,4-diol?
(2S,3R,4S,5S)-5-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-2-yl]oxy-2-(phenylsulfanylmethyl)oxane-3,4-diol has a molecular weight of 417.41 g/mol, XLogP of 2.00, 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)-5-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-2-yl]oxy-2-(phenylsulfanylmethyl)oxane-3,4-diol is sourced from PubChem (CID 171557807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).