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

C8H16O8S2 — CID 25110936

IUPAC[(2S)-3-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2-hydroxypropyl] sulfate
SMILESO=S(=O)([O-])OC[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C8H16O8S2/c9-1-7-8(12)6(11)4-17(7)3-5(10)2-16-18(13,14)15/h5-12H,1-4H2/t5-,6+,7+,8-,17?/m0/s1
InChIKeyWBUXSJSEIMPRAS-LPVVUKSPSA-N
MW304.34 g/mol
LogP-3.46
Rot. Bonds6

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

[(2S)-3-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2-hydroxypropyl] sulfate (PubChem CID 25110936) has the molecular formula C8H16O8S2 and a molecular weight of 304.34 g/mol. Its IUPAC name is [(2S)-3-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2-hydroxypropyl] sulfate.

Molecular Properties

Compound Name[(2S)-3-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2-hydroxypropyl] sulfate
PubChem CID25110936
Molecular FormulaC8H16O8S2
Molecular Weight304.34 g/mol
Exact Mass304.03
IUPAC Name[(2S)-3-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2-hydroxypropyl] sulfate
SMILESO=S(=O)([O-])OC[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C8H16O8S2/c9-1-7-8(12)6(11)4-17(7)3-5(10)2-16-18(13,14)15/h5-12H,1-4H2/t5-,6+,7+,8-,17?/m0/s1
InChIKeyWBUXSJSEIMPRAS-LPVVUKSPSA-N
XLogP-3.46
TPSA147.35 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 5-3.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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)-3-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2-hydroxypropyl] sulfate?
The IUPAC name of [(2S)-3-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2-hydroxypropyl] sulfate (CID 25110936) is [(2S)-3-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2-hydroxypropyl] sulfate.
What is the SMILES notation for [(2S)-3-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2-hydroxypropyl] sulfate?
The canonical SMILES for [(2S)-3-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2-hydroxypropyl] sulfate is O=S(=O)([O-])OC[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO.
What is the InChIKey of [(2S)-3-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2-hydroxypropyl] sulfate?
The InChIKey is WBUXSJSEIMPRAS-LPVVUKSPSA-N. The full InChI is InChI=1S/C8H16O8S2/c9-1-7-8(12)6(11)4-17(7)3-5(10)2-16-18(13,14)15/h5-12H,1-4H2/t5-,6+,7+,8-,17?/m0/s1.
What are the key properties of [(2S)-3-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2-hydroxypropyl] sulfate?
[(2S)-3-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2-hydroxypropyl] sulfate has a molecular weight of 304.34 g/mol, XLogP of -3.46, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2-hydroxypropyl] sulfate is sourced from PubChem (CID 25110936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).