3-fluoro-4-hydroxy-5-methyl-2-methylsulfonyloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

C11H19FO10S — CID 91253229

IUPAC3-fluoro-4-hydroxy-5-methyl-2-methylsulfonyloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
SMILESCC1C(O)C(F)C(OS(C)(=O)=O)(C(=O)O)OC1C(O)C(O)CO
InChIInChI=1S/C11H19FO10S/c1-4-6(15)9(12)11(10(17)18,22-23(2,19)20)21-8(4)7(16)5(14)3-13/h4-9,13-16H,3H2,1-2H3,(H,17,18)
InChIKeyFLALJEUDGBVYLF-UHFFFAOYSA-N
MW362.33 g/mol
LogP-2.81
Rot. Bonds6

About 3-fluoro-4-hydroxy-5-methyl-2-methylsulfonyloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

3-fluoro-4-hydroxy-5-methyl-2-methylsulfonyloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (PubChem CID 91253229) has the molecular formula C11H19FO10S and a molecular weight of 362.33 g/mol. Its IUPAC name is 3-fluoro-4-hydroxy-5-methyl-2-methylsulfonyloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-4-hydroxy-5-methyl-2-methylsulfonyloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
PubChem CID91253229
Molecular FormulaC11H19FO10S
Molecular Weight362.33 g/mol
Exact Mass362.07
IUPAC Name3-fluoro-4-hydroxy-5-methyl-2-methylsulfonyloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
SMILESCC1C(O)C(F)C(OS(C)(=O)=O)(C(=O)O)OC1C(O)C(O)CO
InChIInChI=1S/C11H19FO10S/c1-4-6(15)9(12)11(10(17)18,22-23(2,19)20)21-8(4)7(16)5(14)3-13/h4-9,13-16H,3H2,1-2H3,(H,17,18)
InChIKeyFLALJEUDGBVYLF-UHFFFAOYSA-N
XLogP-2.81
TPSA170.82 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 5-2.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-2,4,5-trimethyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 158911537
[(2S,3S,5R)-5-acetamido-2-carboxy-3-fluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] sulfite
CID 118487179
(4R,5R)-4-hydroxy-2,5-dimethyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 90347658
(4S,5R,6R)-2-acetyloxy-5-amino-4-hydroxy-3-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 175588449
3-fluoro-2,4,5-trimethyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 158911536
(2S,3S,4R,5R,6R)-5-acetamido-3-fluoro-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 14101566
(2R,3R,4R,5R,6R)-5-acetamido-3,4-dihydroxy-2-(2-oxoethoxy)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 10690306
4,5-dihydroxy-2-propan-2-yl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 158770654
2,4-dihydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 59148848
(2S,5R)-4,5-dihydroxy-2-sulfanyl-6-[(1R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 168824009
2-[(3,4-dihydroxy-5-methyloxolan-2-yl)methoxy-hydroxyphosphoryl]oxy-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 59745473
(2R,4S,5R,6R)-6-[(1R,2R)-2-[(2R,4S,5R,6R)-2-carboxy-4,5-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2,4,5-trihydroxyoxane-2-carboxylic acid
CID 91846187

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-hydroxy-5-methyl-2-methylsulfonyloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
The IUPAC name of 3-fluoro-4-hydroxy-5-methyl-2-methylsulfonyloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (CID 91253229) is 3-fluoro-4-hydroxy-5-methyl-2-methylsulfonyloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.
What is the SMILES notation for 3-fluoro-4-hydroxy-5-methyl-2-methylsulfonyloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
The canonical SMILES for 3-fluoro-4-hydroxy-5-methyl-2-methylsulfonyloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is CC1C(O)C(F)C(OS(C)(=O)=O)(C(=O)O)OC1C(O)C(O)CO.
What is the InChIKey of 3-fluoro-4-hydroxy-5-methyl-2-methylsulfonyloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
The InChIKey is FLALJEUDGBVYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19FO10S/c1-4-6(15)9(12)11(10(17)18,22-23(2,19)20)21-8(4)7(16)5(14)3-13/h4-9,13-16H,3H2,1-2H3,(H,17,18).
What are the key properties of 3-fluoro-4-hydroxy-5-methyl-2-methylsulfonyloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
3-fluoro-4-hydroxy-5-methyl-2-methylsulfonyloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid has a molecular weight of 362.33 g/mol, XLogP of -2.81, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-hydroxy-5-methyl-2-methylsulfonyloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is sourced from PubChem (CID 91253229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).