[(2S,3S,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 11710941

IUPAC[(2S,3S,4R,5S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6-tetrahydroxyhexan-3-yl] sulfate
SMILESO=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
InChIInChI=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
InChIKeyYCUKGYWMYZBCGT-VLLNVTNWSA-N
MW394.42 g/mol
LogP-5.38
Rot. Bonds9

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

[(2S,3S,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 11710941) has the molecular formula C11H22O11S2 and a molecular weight of 394.42 g/mol. Its IUPAC name is [(2S,3S,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[(2S,3S,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 CID11710941
Molecular FormulaC11H22O11S2
Molecular Weight394.42 g/mol
Exact Mass394.06
IUPAC Name[(2S,3S,4R,5S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6-tetrahydroxyhexan-3-yl] sulfate
SMILESO=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
InChIInChI=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
InChIKeyYCUKGYWMYZBCGT-VLLNVTNWSA-N
XLogP-5.38
TPSA208.04 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500394.42
LogP ≤ 5-5.38
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

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'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,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 [(2S,3S,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 11710941) is [(2S,3S,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 [(2S,3S,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 [(2S,3S,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 [(2S,3S,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-VLLNVTNWSA-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 [(2S,3S,4R,5S)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-2,4,5,6-tetrahydroxyhexan-3-yl] sulfate?
[(2S,3S,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 [(2S,3S,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 11710941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).