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

C13H26O11S2 — CID 162648638

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

[(2S,3S,4R,5R,6S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6-tetrahydroxyoctan-3-yl] sulfate (PubChem CID 162648638) has the molecular formula C13H26O11S2 and a molecular weight of 422.47 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6-tetrahydroxyoctan-3-yl] sulfate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R,6S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6-tetrahydroxyoctan-3-yl] sulfate
• PubChem CID: 162648638
• Molecular Formula: C13H26O11S2
• Molecular Weight: 422.47 g/mol
• Exact Mass: 422.09
• IUPAC Name: [(2S,3S,4R,5R,6S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6-tetrahydroxyoctan-3-yl] sulfate
• SMILES: CC[C@H](O)[C@@H](O)[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/C13H26O11S2/c1-2-6(15)11(19)12(20)13(24-26(21,22)23)8(17)5-25-4-7(16)10(18)9(25)3-14/h6-20H,2-5H2,1H3/t6-,7+,8+,9+,10-,11+,12+,13+,25?/m0/s1
• InChIKey: OENOHUSGKRMHOH-ZQFBJSKTSA-N
• XLogP: -4.60
• TPSA: 208.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	422.47
LogP ≤ 5	-4.60
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 [(2S,3S,4R,5R,6S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6-tetrahydroxyoctan-3-yl] sulfate?

The IUPAC name of [(2S,3S,4R,5R,6S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6-tetrahydroxyoctan-3-yl] sulfate (CID 162648638) is [(2S,3S,4R,5R,6S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6-tetrahydroxyoctan-3-yl] sulfate.

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

The canonical SMILES for [(2S,3S,4R,5R,6S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6-tetrahydroxyoctan-3-yl] sulfate is CC[C@H](O)[C@@H](O)[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,5R,6S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6-tetrahydroxyoctan-3-yl] sulfate?

The InChIKey is OENOHUSGKRMHOH-ZQFBJSKTSA-N. The full InChI is InChI=1S/C13H26O11S2/c1-2-6(15)11(19)12(20)13(24-26(21,22)23)8(17)5-25-4-7(16)10(18)9(25)3-14/h6-20H,2-5H2,1H3/t6-,7+,8+,9+,10-,11+,12+,13+,25?/m0/s1.

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

[(2S,3S,4R,5R,6S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6-tetrahydroxyoctan-3-yl] sulfate has a molecular weight of 422.47 g/mol, XLogP of -4.60, 10 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R,6S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6-tetrahydroxyoctan-3-yl] sulfate is sourced from PubChem (CID 162648638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).