(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolane-2-sulfonate

C5H7F2O6S- — CID 22848233

IUPAC(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolane-2-sulfonate
SMILESO=S(=O)([O-])C1O[C@H](CO)[C@@H](O)C1(F)F
InChIInChI=1S/C5H8F2O6S/c6-5(7)3(9)2(1-8)13-4(5)14(10,11)12/h2-4,8-9H,1H2,(H,10,11,12)/p-1/t2-,3-,4?/m1/s1
InChIKeyKBDKOYYFINOWDM-HERZVMAMSA-M
MW233.17 g/mol
LogP-1.75
Rot. Bonds2

About (4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolane-2-sulfonate

(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolane-2-sulfonate (PubChem CID 22848233) has the molecular formula C5H7F2O6S- and a molecular weight of 233.17 g/mol. Its IUPAC name is (4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolane-2-sulfonate.

Molecular Properties

Compound Name(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolane-2-sulfonate
PubChem CID22848233
Molecular FormulaC5H7F2O6S-
Molecular Weight233.17 g/mol
Exact Mass232.99
IUPAC Name(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolane-2-sulfonate
SMILESO=S(=O)([O-])C1O[C@H](CO)[C@@H](O)C1(F)F
InChIInChI=1S/C5H8F2O6S/c6-5(7)3(9)2(1-8)13-4(5)14(10,11)12/h2-4,8-9H,1H2,(H,10,11,12)/p-1/t2-,3-,4?/m1/s1
InChIKeyKBDKOYYFINOWDM-HERZVMAMSA-M
XLogP-1.75
TPSA106.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.17
LogP ≤ 5-1.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(4R,5R)-3,3-difluoro-5-(hydroxymethyl)oxolane-2,4-diol
CID 14057748
(2R,5S,6R)-3,3,4,4-tetrafluoro-6-(hydroxymethyl)oxane-2,5-diol
CID 131865258
3,3-difluoro-6-(hydroxymethyl)oxane-2,4,5-triol
CID 58092357
(2R,3R,4S,5S,6R)-3-fluoro-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 118961526
(2S,3S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,4,5-pentol
CID 134812037
(2R,3R)-4,4-difluoro-2-(hydroxymethyl)-5-tri(propan-2-yl)silyloxyoxolan-3-ol
CID 71602128
1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxamide
CID 74961197
1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one
CID 25229672
(3S)-3-bromo-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-one
CID 170836452
1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one;(4R)-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxy-1,3-diazinan-2-one
CID 161319637
3-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-hydroxy-1,6-dihydropyrimidin-2-one
CID 162572960
4-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-1,2,4-triazol-5-one
CID 170898620

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolane-2-sulfonate?
The IUPAC name of (4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolane-2-sulfonate (CID 22848233) is (4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolane-2-sulfonate.
What is the SMILES notation for (4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolane-2-sulfonate?
The canonical SMILES for (4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolane-2-sulfonate is O=S(=O)([O-])C1O[C@H](CO)[C@@H](O)C1(F)F.
What is the InChIKey of (4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolane-2-sulfonate?
The InChIKey is KBDKOYYFINOWDM-HERZVMAMSA-M. The full InChI is InChI=1S/C5H8F2O6S/c6-5(7)3(9)2(1-8)13-4(5)14(10,11)12/h2-4,8-9H,1H2,(H,10,11,12)/p-1/t2-,3-,4?/m1/s1.
What are the key properties of (4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolane-2-sulfonate?
(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolane-2-sulfonate has a molecular weight of 233.17 g/mol, XLogP of -1.75, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolane-2-sulfonate is sourced from PubChem (CID 22848233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).