(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

C25H32F2O7S2 — CID 167531782

IUPAC(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
SMILESCC[C@H]1O[C@@H](Sc2ccccc2)[C@H](O)[C@@H](F)[C@@H]1O.OC[C@H]1O[C@@H](Sc2ccccc2)[C@H](O)[C@@H](F)[C@@H]1O
InChIInChI=1S/C13H17FO3S.C12H15FO4S/c1-2-9-11(15)10(14)12(16)13(17-9)18-8-6-4-3-5-7-8;13-9-10(15)8(6-14)17-12(11(9)16)18-7-4-2-1-3-5-7/h3-7,9-13,15-16H,2H2,1H3;1-5,8-12,14-16H,6H2/t9-,10+,11-,12-,13+;8-,9+,10-,11-,12+/m11/s1
InChIKeyABJKTAITWCKYKC-WSMLGZJESA-N
MW546.65 g/mol
LogP2.53
Rot. Bonds6

About (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

(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 (PubChem CID 167531782) has the molecular formula C25H32F2O7S2 and a molecular weight of 546.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167531782
Molecular FormulaC25H32F2O7S2
Molecular Weight546.65 g/mol
Exact Mass546.16
IUPAC Name(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
SMILESCC[C@H]1O[C@@H](Sc2ccccc2)[C@H](O)[C@@H](F)[C@@H]1O.OC[C@H]1O[C@@H](Sc2ccccc2)[C@H](O)[C@@H](F)[C@@H]1O
InChIInChI=1S/C13H17FO3S.C12H15FO4S/c1-2-9-11(15)10(14)12(16)13(17-9)18-8-6-4-3-5-7-8;13-9-10(15)8(6-14)17-12(11(9)16)18-7-4-2-1-3-5-7/h3-7,9-13,15-16H,2H2,1H3;1-5,8-12,14-16H,6H2/t9-,10+,11-,12-,13+;8-,9+,10-,11-,12+/m11/s1
InChIKeyABJKTAITWCKYKC-WSMLGZJESA-N
XLogP2.53
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.65
LogP ≤ 52.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

(2R,3R,4R)-2-(hydroxymethyl)-5-phenylsulfanyloxolane-3,4-diol
CID 54042822
(2S,3R,4R,5R,6S)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 11140243
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 22879779
(3S,6S)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 70671710
(2S,3R,4R,5S,6R)-5-fluoro-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxane-3,4-diol
CID 137498507
(3R,6S)-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol
CID 139024639
(3aS,4R,6R,7R,7aS)-6-(hydroxymethyl)-2,2-dimethyl-4-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 11120535
(2S,3R,4S,5R,6R)-2-(4-tert-butylphenyl)sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69404202
(2R,3S,4R,5S,6R)-4,5-diazido-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol
CID 54577685
(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71725197
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H]1O[C@@H](Sc2ccccc2)[C@H](O)[C@@H](F)[C@@H]1O.OC[C@H]1O[C@@H](Sc2ccccc2)[C@H](O)[C@@H](F)[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is ABJKTAITWCKYKC-WSMLGZJESA-N. The full InChI is InChI=1S/C13H17FO3S.C12H15FO4S/c1-2-9-11(15)10(14)12(16)13(17-9)18-8-6-4-3-5-7-8;13-9-10(15)8(6-14)17-12(11(9)16)18-7-4-2-1-3-5-7/h3-7,9-13,15-16H,2H2,1H3;1-5,8-12,14-16H,6H2/t9-,10+,11-,12-,13+;8-,9+,10-,11-,12+/m11/s1.
What are the key properties of (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?
(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 has a molecular weight of 546.65 g/mol, XLogP of 2.53, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167531782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).