[(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4-dihydroxyheptan-3-yl] sulfate

C12H24O9S2 — CID 162656400

IUPAC[(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4-dihydroxyheptan-3-yl] sulfate
SMILESCCC[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C12H24O9S2/c1-2-3-7(14)12(21-23(18,19)20)9(16)6-22-5-8(15)11(17)10(22)4-13/h7-17H,2-6H2,1H3/t7-,8-,9-,10-,11+,12+,22?/m1/s1
InChIKeyXRKUMDDRJUIBDF-VWCYSOKISA-N
MW376.45 g/mol
LogP-2.93
Rot. Bonds9

About [(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4-dihydroxyheptan-3-yl] sulfate

[(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4-dihydroxyheptan-3-yl] sulfate (PubChem CID 162656400) has the molecular formula C12H24O9S2 and a molecular weight of 376.45 g/mol. Its IUPAC name is [(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4-dihydroxyheptan-3-yl] sulfate.

Molecular Properties

Compound Name[(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4-dihydroxyheptan-3-yl] sulfate
PubChem CID162656400
Molecular FormulaC12H24O9S2
Molecular Weight376.45 g/mol
Exact Mass376.09
IUPAC Name[(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4-dihydroxyheptan-3-yl] sulfate
SMILESCCC[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C12H24O9S2/c1-2-3-7(14)12(21-23(18,19)20)9(16)6-22-5-8(15)11(17)10(22)4-13/h7-17H,2-6H2,1H3/t7-,8-,9-,10-,11+,12+,22?/m1/s1
InChIKeyXRKUMDDRJUIBDF-VWCYSOKISA-N
XLogP-2.93
TPSA167.58 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 5-2.93
H-Bond Donors ≤ 55
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,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4-dihydroxyheptan-3-yl] sulfate?
The IUPAC name of [(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4-dihydroxyheptan-3-yl] sulfate (CID 162656400) is [(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4-dihydroxyheptan-3-yl] sulfate.
What is the SMILES notation for [(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4-dihydroxyheptan-3-yl] sulfate?
The canonical SMILES for [(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4-dihydroxyheptan-3-yl] sulfate is CCC[C@@H](O)[C@H](OS(=O)(=O)[O-])[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO.
What is the InChIKey of [(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4-dihydroxyheptan-3-yl] sulfate?
The InChIKey is XRKUMDDRJUIBDF-VWCYSOKISA-N. The full InChI is InChI=1S/C12H24O9S2/c1-2-3-7(14)12(21-23(18,19)20)9(16)6-22-5-8(15)11(17)10(22)4-13/h7-17H,2-6H2,1H3/t7-,8-,9-,10-,11+,12+,22?/m1/s1.
What are the key properties of [(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4-dihydroxyheptan-3-yl] sulfate?
[(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4-dihydroxyheptan-3-yl] sulfate has a molecular weight of 376.45 g/mol, XLogP of -2.93, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4-dihydroxyheptan-3-yl] sulfate is sourced from PubChem (CID 162656400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).