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

C11H22O11S2 — CID 16730119

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

[(2R,3R,4R,5S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6-tetrahydroxyhexan-3-yl] sulfate (PubChem CID 16730119) has the molecular formula C11H22O11S2 and a molecular weight of 394.42 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6-tetrahydroxyhexan-3-yl] sulfate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6-tetrahydroxyhexan-3-yl] sulfate
• PubChem CID: 16730119
• Molecular Formula: C11H22O11S2
• Molecular Weight: 394.42 g/mol
• Exact Mass: 394.06
• IUPAC Name: [(2R,3R,4R,5S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6-tetrahydroxyhexan-3-yl] sulfate
• SMILES: O=S(=O)([O-])O[C@H]([C@H](O)[C@@H](O)CO)[C@@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO
• InChI: InChI=1S/C11H22O11S2/c12-1-5(14)10(18)11(22-24(19,20)21)7(16)4-23-3-6(15)9(17)8(23)2-13/h5-18H,1-4H2/t5-,6+,7-,8+,9-,10+,11-,23?/m0/s1
• InChIKey: YCUKGYWMYZBCGT-MVVAOFEASA-N
• XLogP: -5.38
• TPSA: 208.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	394.42
LogP ≤ 5	-5.38
H-Bond Donors ≤ 5	7
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 [(2R,3R,4R,5S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6-tetrahydroxyhexan-3-yl] sulfate?

The IUPAC name of [(2R,3R,4R,5S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6-tetrahydroxyhexan-3-yl] sulfate (CID 16730119) is [(2R,3R,4R,5S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6-tetrahydroxyhexan-3-yl] sulfate.

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

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

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

The InChIKey is YCUKGYWMYZBCGT-MVVAOFEASA-N. The full InChI is InChI=1S/C11H22O11S2/c12-1-5(14)10(18)11(22-24(19,20)21)7(16)4-23-3-6(15)9(17)8(23)2-13/h5-18H,1-4H2/t5-,6+,7-,8+,9-,10+,11-,23?/m0/s1.

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

[(2R,3R,4R,5S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6-tetrahydroxyhexan-3-yl] sulfate has a molecular weight of 394.42 g/mol, XLogP of -5.38, 9 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6-tetrahydroxyhexan-3-yl] sulfate is sourced from PubChem (CID 16730119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).