[(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] hydrogen sulfate

C11H21O11S2+ — CID 11545623

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] hydrogen 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] hydrogen sulfate (PubChem CID 11545623) has the molecular formula C11H21O11S2+ and a molecular weight of 393.41 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] hydrogen 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] hydrogen sulfate
• PubChem CID: 11545623
• Molecular Formula: C11H21O11S2+
• Molecular Weight: 393.41 g/mol
• Exact Mass: 393.05
• 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] hydrogen 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/p+1/t4-,5-,6-,7+,8-,9-,10-,11?,23?/m1/s1
• InChIKey: ABYQELPAYUGECF-OXCRSOBWSA-O
• XLogP: -4.67
• TPSA: 194.21 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	393.41
LogP ≤ 5	-4.67
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', '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] hydrogen 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] hydrogen sulfate (CID 11545623) 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] hydrogen 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] hydrogen 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] hydrogen 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] hydrogen sulfate?

The InChIKey is ABYQELPAYUGECF-OXCRSOBWSA-O. 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/p+1/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] hydrogen 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] hydrogen sulfate has a molecular weight of 393.41 g/mol, XLogP of -4.67, 5 rotatable bonds, 7 hydrogen bond donors, and 10 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] hydrogen sulfate is sourced from PubChem (CID 11545623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).