[(2S,3S,4R,5R)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4,5,6-trihydroxyoxan-3-yl] sulfate

C11H20O11S2 — CID 11545622

About [(2S,3S,4R,5R)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4,5,6-trihydroxyoxan-3-yl] sulfate

[(2S,3S,4R,5R)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4,5,6-trihydroxyoxan-3-yl] sulfate (PubChem CID 11545622) has the molecular formula C11H20O11S2 and a molecular weight of 392.40 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4,5,6-trihydroxyoxan-3-yl] sulfate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4,5,6-trihydroxyoxan-3-yl] sulfate
• PubChem CID: 11545622
• Molecular Formula: C11H20O11S2
• Molecular Weight: 392.40 g/mol
• Exact Mass: 392.04
• IUPAC Name: [(2S,3S,4R,5R)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4,5,6-trihydroxyoxan-3-yl] sulfate
• SMILES: O=S(=O)([O-])O[C@H]1[C@H](O)[C@@H](O)C(O)O[C@@H]1C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO
• InChI: InChI=1S/C11H20O11S2/c12-1-6-7(14)4(13)2-23(6)3-5-10(22-24(18,19)20)8(15)9(16)11(17)21-5/h4-17H,1-3H2/t4-,5-,6-,7+,8-,9-,10-,11?,23?/m1/s1
• InChIKey: ABYQELPAYUGECF-OXCRSOBWSA-N
• XLogP: -5.01
• TPSA: 197.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	392.40
LogP ≤ 5	-5.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4,5,6-trihydroxyoxan-3-yl] sulfate?

The IUPAC name of [(2S,3S,4R,5R)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4,5,6-trihydroxyoxan-3-yl] sulfate (CID 11545622) is [(2S,3S,4R,5R)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4,5,6-trihydroxyoxan-3-yl] sulfate.

What is the SMILES notation for [(2S,3S,4R,5R)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4,5,6-trihydroxyoxan-3-yl] sulfate?

The canonical SMILES for [(2S,3S,4R,5R)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4,5,6-trihydroxyoxan-3-yl] sulfate is O=S(=O)([O-])O[C@H]1[C@H](O)[C@@H](O)C(O)O[C@@H]1C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO.

What is the InChIKey of [(2S,3S,4R,5R)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4,5,6-trihydroxyoxan-3-yl] sulfate?

The InChIKey is ABYQELPAYUGECF-OXCRSOBWSA-N. The full InChI is InChI=1S/C11H20O11S2/c12-1-6-7(14)4(13)2-23(6)3-5-10(22-24(18,19)20)8(15)9(16)11(17)21-5/h4-17H,1-3H2/t4-,5-,6-,7+,8-,9-,10-,11?,23?/m1/s1.

What are the key properties of [(2S,3S,4R,5R)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4,5,6-trihydroxyoxan-3-yl] sulfate?

[(2S,3S,4R,5R)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4,5,6-trihydroxyoxan-3-yl] sulfate has a molecular weight of 392.40 g/mol, XLogP of -5.01, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4,5,6-trihydroxyoxan-3-yl] sulfate is sourced from PubChem (CID 11545622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).