(2S,3R,4S,5S)-2-[2,3-difluoro-5-(2-fluoro-3-pyridinyl)phenoxy]thiane-3,4,5-triol

C16H14F3NO4S — CID 67399465

IUPAC(2S,3R,4S,5S)-2-[2,3-difluoro-5-(2-fluoro-3-pyridinyl)phenoxy]thiane-3,4,5-triol
SMILESO[C@@H]1[C@@H](O)[C@@H](Oc2cc(-c3cccnc3F)cc(F)c2F)SC[C@H]1O
InChIInChI=1S/C16H14F3NO4S/c17-9-4-7(8-2-1-3-20-15(8)19)5-11(12(9)18)24-16-14(23)13(22)10(21)6-25-16/h1-5,10,13-14,16,21-23H,6H2/t10-,13+,14-,16+/m1/s1
InChIKeyQUFUIQSARFGFKM-FTOGJNOLSA-N
MW373.35 g/mol
LogP1.70
Rot. Bonds3

About (2S,3R,4S,5S)-2-[2,3-difluoro-5-(2-fluoro-3-pyridinyl)phenoxy]thiane-3,4,5-triol

(2S,3R,4S,5S)-2-[2,3-difluoro-5-(2-fluoro-3-pyridinyl)phenoxy]thiane-3,4,5-triol (PubChem CID 67399465) has the molecular formula C16H14F3NO4S and a molecular weight of 373.35 g/mol. Its IUPAC name is (2S,3R,4S,5S)-2-[2,3-difluoro-5-(2-fluoro-3-pyridinyl)phenoxy]thiane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S)-2-[2,3-difluoro-5-(2-fluoro-3-pyridinyl)phenoxy]thiane-3,4,5-triol
PubChem CID67399465
Molecular FormulaC16H14F3NO4S
Molecular Weight373.35 g/mol
Exact Mass373.06
IUPAC Name(2S,3R,4S,5S)-2-[2,3-difluoro-5-(2-fluoro-3-pyridinyl)phenoxy]thiane-3,4,5-triol
SMILESO[C@@H]1[C@@H](O)[C@@H](Oc2cc(-c3cccnc3F)cc(F)c2F)SC[C@H]1O
InChIInChI=1S/C16H14F3NO4S/c17-9-4-7(8-2-1-3-20-15(8)19)5-11(12(9)18)24-16-14(23)13(22)10(21)6-25-16/h1-5,10,13-14,16,21-23H,6H2/t10-,13+,14-,16+/m1/s1
InChIKeyQUFUIQSARFGFKM-FTOGJNOLSA-N
XLogP1.70
TPSA82.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.35
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-2-[2,3-difluoro-5-(2-fluoro-3-pyridinyl)phenoxy]thiane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S)-2-[2,3-difluoro-5-(2-fluoro-3-pyridinyl)phenoxy]thiane-3,4,5-triol (CID 67399465) is (2S,3R,4S,5S)-2-[2,3-difluoro-5-(2-fluoro-3-pyridinyl)phenoxy]thiane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S)-2-[2,3-difluoro-5-(2-fluoro-3-pyridinyl)phenoxy]thiane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S)-2-[2,3-difluoro-5-(2-fluoro-3-pyridinyl)phenoxy]thiane-3,4,5-triol is O[C@@H]1[C@@H](O)[C@@H](Oc2cc(-c3cccnc3F)cc(F)c2F)SC[C@H]1O.
What is the InChIKey of (2S,3R,4S,5S)-2-[2,3-difluoro-5-(2-fluoro-3-pyridinyl)phenoxy]thiane-3,4,5-triol?
The InChIKey is QUFUIQSARFGFKM-FTOGJNOLSA-N. The full InChI is InChI=1S/C16H14F3NO4S/c17-9-4-7(8-2-1-3-20-15(8)19)5-11(12(9)18)24-16-14(23)13(22)10(21)6-25-16/h1-5,10,13-14,16,21-23H,6H2/t10-,13+,14-,16+/m1/s1.
What are the key properties of (2S,3R,4S,5S)-2-[2,3-difluoro-5-(2-fluoro-3-pyridinyl)phenoxy]thiane-3,4,5-triol?
(2S,3R,4S,5S)-2-[2,3-difluoro-5-(2-fluoro-3-pyridinyl)phenoxy]thiane-3,4,5-triol has a molecular weight of 373.35 g/mol, XLogP of 1.70, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S)-2-[2,3-difluoro-5-(2-fluoro-3-pyridinyl)phenoxy]thiane-3,4,5-triol is sourced from PubChem (CID 67399465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).