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

C5H8F2O6S — CID 22848234

IUPAC(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolane-2-sulfonic acid
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)/t2-,3-,4?/m1/s1
InChIKeyKBDKOYYFINOWDM-HERZVMAMSA-N
MW234.18 g/mol
LogP-1.41
Rot. Bonds2

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

(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolane-2-sulfonic acid (PubChem CID 22848234) has the molecular formula C5H8F2O6S and a molecular weight of 234.18 g/mol. Its IUPAC name is (4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolane-2-sulfonic acid.

Molecular Properties

Compound Name(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolane-2-sulfonic acid
PubChem CID22848234
Molecular FormulaC5H8F2O6S
Molecular Weight234.18 g/mol
Exact Mass234.00
IUPAC Name(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolane-2-sulfonic acid
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)/t2-,3-,4?/m1/s1
InChIKeyKBDKOYYFINOWDM-HERZVMAMSA-N
XLogP-1.41
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.18
LogP ≤ 5-1.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolane-2-sulfonic acid?
The IUPAC name of (4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolane-2-sulfonic acid (CID 22848234) is (4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolane-2-sulfonic acid.
What is the SMILES notation for (4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolane-2-sulfonic acid?
The canonical SMILES for (4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolane-2-sulfonic acid 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-sulfonic acid?
The InChIKey is KBDKOYYFINOWDM-HERZVMAMSA-N. 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)/t2-,3-,4?/m1/s1.
What are the key properties of (4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolane-2-sulfonic acid?
(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolane-2-sulfonic acid has a molecular weight of 234.18 g/mol, XLogP of -1.41, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolane-2-sulfonic acid is sourced from PubChem (CID 22848234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).