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

C17H35O9S2+ — CID 162667113

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

[(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4-dihydroxydodecan-3-yl] hydrogen sulfate (PubChem CID 162667113) has the molecular formula C17H35O9S2+ and a molecular weight of 447.59 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-dihydroxydodecan-3-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4-dihydroxydodecan-3-yl] hydrogen sulfate
• PubChem CID: 162667113
• Molecular Formula: C17H35O9S2+
• Molecular Weight: 447.59 g/mol
• Exact Mass: 447.17
• IUPAC Name: [(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4-dihydroxydodecan-3-yl] hydrogen sulfate
• SMILES: CCCCCCCC[C@@H](O)[C@H](OS(=O)(=O)O)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO
• InChI: InChI=1S/C17H34O9S2/c1-2-3-4-5-6-7-8-12(19)17(26-28(23,24)25)14(21)11-27-10-13(20)16(22)15(27)9-18/h12-22H,2-11H2,1H3/p+1/t12-,13-,14-,15-,16+,17+,27?/m1/s1
• InChIKey: YYRYARWUVMEZJU-WSJAJXGLSA-O
• XLogP: -0.64
• TPSA: 164.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.59
LogP ≤ 5	-0.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4-dihydroxydodecan-3-yl] hydrogen sulfate?

The IUPAC name of [(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4-dihydroxydodecan-3-yl] hydrogen sulfate (CID 162667113) is [(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4-dihydroxydodecan-3-yl] hydrogen 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-dihydroxydodecan-3-yl] hydrogen sulfate?

The canonical SMILES for [(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4-dihydroxydodecan-3-yl] hydrogen sulfate is CCCCCCCC[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-dihydroxydodecan-3-yl] hydrogen sulfate?

The InChIKey is YYRYARWUVMEZJU-WSJAJXGLSA-O. The full InChI is InChI=1S/C17H34O9S2/c1-2-3-4-5-6-7-8-12(19)17(26-28(23,24)25)14(21)11-27-10-13(20)16(22)15(27)9-18/h12-22H,2-11H2,1H3/p+1/t12-,13-,14-,15-,16+,17+,27?/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-dihydroxydodecan-3-yl] hydrogen sulfate?

[(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4-dihydroxydodecan-3-yl] hydrogen sulfate has a molecular weight of 447.59 g/mol, XLogP of -0.64, 14 rotatable bonds, 6 hydrogen bond donors, and 8 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-dihydroxydodecan-3-yl] hydrogen sulfate is sourced from PubChem (CID 162667113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).