(2S,3R,4R,5S,6R)-5-fluoro-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxane-3,4-diol

C13H17FO4S — CID 137498507

IUPAC(2S,3R,4R,5S,6R)-5-fluoro-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxane-3,4-diol
SMILESCc1ccc(S[C@@H]2O[C@H](CO)[C@@H](F)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C13H17FO4S/c1-7-2-4-8(5-3-7)19-13-12(17)11(16)10(14)9(6-15)18-13/h2-5,9-13,15-17H,6H2,1H3/t9-,10-,11+,12-,13+/m1/s1
InChIKeyIARZDNVHPGBKFP-LBELIVKGSA-N
MW288.34 g/mol
LogP0.86
Rot. Bonds3

About (2S,3R,4R,5S,6R)-5-fluoro-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxane-3,4-diol

(2S,3R,4R,5S,6R)-5-fluoro-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxane-3,4-diol (PubChem CID 137498507) has the molecular formula C13H17FO4S and a molecular weight of 288.34 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-5-fluoro-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-5-fluoro-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxane-3,4-diol
PubChem CID137498507
Molecular FormulaC13H17FO4S
Molecular Weight288.34 g/mol
Exact Mass288.08
IUPAC Name(2S,3R,4R,5S,6R)-5-fluoro-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxane-3,4-diol
SMILESCc1ccc(S[C@@H]2O[C@H](CO)[C@@H](F)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C13H17FO4S/c1-7-2-4-8(5-3-7)19-13-12(17)11(16)10(14)9(6-15)18-13/h2-5,9-13,15-17H,6H2,1H3/t9-,10-,11+,12-,13+/m1/s1
InChIKeyIARZDNVHPGBKFP-LBELIVKGSA-N
XLogP0.86
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,3R,4R,5S,6R)-5-fluoro-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxane-3,4-diol with MolForge

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Related Compounds

(3R,6S)-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol
CID 139024639
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-5-methyl-6-(4-methylphenyl)sulfanyloxane-3,4-diol
CID 178078507
[(1S,2R,4R,5S)-4-(4-methylphenyl)sulfanyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol
CID 10857526
[(1R,2R,4S,5R)-4-(4-methylphenyl)sulfanyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol
CID 11253400
(2R,3R,4S,5R,6S)-2-ethyl-4-fluoro-6-phenylsulfanyloxane-3,5-diol;(2R,3R,4S,5R,6S)-4-fluoro-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,5-diol
CID 167531782
(2S,3R,4S,5R,6R)-2-(4-tert-butylphenyl)sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69404202
(2R,3R,4R)-2-(hydroxymethyl)-5-phenylsulfanyloxolane-3,4-diol
CID 54042822
(2S,3R,4S,5R,6R)-2-(4-aminophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7408088
2-(hydroxymethyl)-6-[4-(methylamino)phenyl]sulfanyloxane-3,4,5-triol
CID 45157604
(2S,3R,4R,5R,6S)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 11140243
(3S,6S)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 70671710
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 22879779

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-5-fluoro-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxane-3,4-diol?
The IUPAC name of (2S,3R,4R,5S,6R)-5-fluoro-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxane-3,4-diol (CID 137498507) is (2S,3R,4R,5S,6R)-5-fluoro-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxane-3,4-diol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-5-fluoro-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxane-3,4-diol?
The canonical SMILES for (2S,3R,4R,5S,6R)-5-fluoro-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxane-3,4-diol is Cc1ccc(S[C@@H]2O[C@H](CO)[C@@H](F)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-5-fluoro-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxane-3,4-diol?
The InChIKey is IARZDNVHPGBKFP-LBELIVKGSA-N. The full InChI is InChI=1S/C13H17FO4S/c1-7-2-4-8(5-3-7)19-13-12(17)11(16)10(14)9(6-15)18-13/h2-5,9-13,15-17H,6H2,1H3/t9-,10-,11+,12-,13+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-5-fluoro-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxane-3,4-diol?
(2S,3R,4R,5S,6R)-5-fluoro-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxane-3,4-diol has a molecular weight of 288.34 g/mol, XLogP of 0.86, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-5-fluoro-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxane-3,4-diol is sourced from PubChem (CID 137498507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).