[(2S,3R,4S)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4-hydroxy-5-methyloxolan-3-yl] sulfate

C11H20O9S2 — CID 59994426

IUPAC[(2S,3R,4S)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4-hydroxy-5-methyloxolan-3-yl] sulfate
SMILESCC1O[C@H](C[S+]2C[C@@H](O)[C@H](O)[C@H]2CO)[C@H](OS(=O)(=O)[O-])[C@H]1O
InChIInChI=1S/C11H20O9S2/c1-5-9(14)11(20-22(16,17)18)7(19-5)4-21-3-6(13)10(15)8(21)2-12/h5-15H,2-4H2,1H3/t5?,6-,7-,8-,9+,10+,11+,21?/m1/s1
InChIKeyFHYPHYYRQIUUMC-VSEILJTMSA-N
MW360.41 g/mol
LogP-3.31
Rot. Bonds5

About [(2S,3R,4S)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4-hydroxy-5-methyloxolan-3-yl] sulfate

[(2S,3R,4S)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4-hydroxy-5-methyloxolan-3-yl] sulfate (PubChem CID 59994426) has the molecular formula C11H20O9S2 and a molecular weight of 360.41 g/mol. Its IUPAC name is [(2S,3R,4S)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4-hydroxy-5-methyloxolan-3-yl] sulfate.

Molecular Properties

Compound Name[(2S,3R,4S)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4-hydroxy-5-methyloxolan-3-yl] sulfate
PubChem CID59994426
Molecular FormulaC11H20O9S2
Molecular Weight360.41 g/mol
Exact Mass360.05
IUPAC Name[(2S,3R,4S)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4-hydroxy-5-methyloxolan-3-yl] sulfate
SMILESCC1O[C@H](C[S+]2C[C@@H](O)[C@H](O)[C@H]2CO)[C@H](OS(=O)(=O)[O-])[C@H]1O
InChIInChI=1S/C11H20O9S2/c1-5-9(14)11(20-22(16,17)18)7(19-5)4-21-3-6(13)10(15)8(21)2-12/h5-15H,2-4H2,1H3/t5?,6-,7-,8-,9+,10+,11+,21?/m1/s1
InChIKeyFHYPHYYRQIUUMC-VSEILJTMSA-N
XLogP-3.31
TPSA156.58 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 5-3.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4-hydroxy-5-methyloxolan-3-yl] sulfate?
The IUPAC name of [(2S,3R,4S)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4-hydroxy-5-methyloxolan-3-yl] sulfate (CID 59994426) is [(2S,3R,4S)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4-hydroxy-5-methyloxolan-3-yl] sulfate.
What is the SMILES notation for [(2S,3R,4S)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4-hydroxy-5-methyloxolan-3-yl] sulfate?
The canonical SMILES for [(2S,3R,4S)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4-hydroxy-5-methyloxolan-3-yl] sulfate is CC1O[C@H](C[S+]2C[C@@H](O)[C@H](O)[C@H]2CO)[C@H](OS(=O)(=O)[O-])[C@H]1O.
What is the InChIKey of [(2S,3R,4S)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4-hydroxy-5-methyloxolan-3-yl] sulfate?
The InChIKey is FHYPHYYRQIUUMC-VSEILJTMSA-N. The full InChI is InChI=1S/C11H20O9S2/c1-5-9(14)11(20-22(16,17)18)7(19-5)4-21-3-6(13)10(15)8(21)2-12/h5-15H,2-4H2,1H3/t5?,6-,7-,8-,9+,10+,11+,21?/m1/s1.
What are the key properties of [(2S,3R,4S)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4-hydroxy-5-methyloxolan-3-yl] sulfate?
[(2S,3R,4S)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4-hydroxy-5-methyloxolan-3-yl] sulfate has a molecular weight of 360.41 g/mol, XLogP of -3.31, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4-hydroxy-5-methyloxolan-3-yl] sulfate is sourced from PubChem (CID 59994426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).