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

C11H23O12S2+ — CID 102186824

IUPAC[(2R,3S,4R,5R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-1,2,4,5-tetrahydroxy-6-oxoniohexan-3-yl] sulfate
SMILESO=S(=O)([O-])O[C@@H]([C@H](O)[C@H](O)C[OH2+])[C@@H](O)C(O)[S+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C11H22O12S2/c12-1-4(14)8(17)10(23-25(20,21)22)9(18)11(19)24-3-5(15)7(16)6(24)2-13/h4-19H,1-3H2/p+1/t4-,5-,6-,7+,8-,9-,10+,11?,24?/m1/s1
InChIKeyZJHMRFUSDVQLLZ-WRHJRDHKSA-O
MW411.43 g/mol
LogP-6.33
Rot. Bonds9

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

[(2R,3S,4R,5R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-1,2,4,5-tetrahydroxy-6-oxoniohexan-3-yl] sulfate (PubChem CID 102186824) has the molecular formula C11H23O12S2+ and a molecular weight of 411.43 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-1,2,4,5-tetrahydroxy-6-oxoniohexan-3-yl] sulfate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-1,2,4,5-tetrahydroxy-6-oxoniohexan-3-yl] sulfate
PubChem CID102186824
Molecular FormulaC11H23O12S2+
Molecular Weight411.43 g/mol
Exact Mass411.06
IUPAC Name[(2R,3S,4R,5R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-1,2,4,5-tetrahydroxy-6-oxoniohexan-3-yl] sulfate
SMILESO=S(=O)([O-])O[C@@H]([C@H](O)[C@H](O)C[OH2+])[C@@H](O)C(O)[S+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C11H22O12S2/c12-1-4(14)8(17)10(23-25(20,21)22)9(18)11(19)24-3-5(15)7(16)6(24)2-13/h4-19H,1-3H2/p+1/t4-,5-,6-,7+,8-,9-,10+,11?,24?/m1/s1
InChIKeyZJHMRFUSDVQLLZ-WRHJRDHKSA-O
XLogP-6.33
TPSA230.94 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500411.43
LogP ≤ 5-6.33
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 [(2R,3S,4R,5R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-1,2,4,5-tetrahydroxy-6-oxoniohexan-3-yl] sulfate?
The IUPAC name of [(2R,3S,4R,5R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-1,2,4,5-tetrahydroxy-6-oxoniohexan-3-yl] sulfate (CID 102186824) is [(2R,3S,4R,5R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-1,2,4,5-tetrahydroxy-6-oxoniohexan-3-yl] sulfate.
What is the SMILES notation for [(2R,3S,4R,5R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-1,2,4,5-tetrahydroxy-6-oxoniohexan-3-yl] sulfate?
The canonical SMILES for [(2R,3S,4R,5R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-1,2,4,5-tetrahydroxy-6-oxoniohexan-3-yl] sulfate is O=S(=O)([O-])O[C@@H]([C@H](O)[C@H](O)C[OH2+])[C@@H](O)C(O)[S+]1C[C@@H](O)[C@H](O)[C@H]1CO.
What is the InChIKey of [(2R,3S,4R,5R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-1,2,4,5-tetrahydroxy-6-oxoniohexan-3-yl] sulfate?
The InChIKey is ZJHMRFUSDVQLLZ-WRHJRDHKSA-O. The full InChI is InChI=1S/C11H22O12S2/c12-1-4(14)8(17)10(23-25(20,21)22)9(18)11(19)24-3-5(15)7(16)6(24)2-13/h4-19H,1-3H2/p+1/t4-,5-,6-,7+,8-,9-,10+,11?,24?/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-1,2,4,5-tetrahydroxy-6-oxoniohexan-3-yl] sulfate?
[(2R,3S,4R,5R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-1,2,4,5-tetrahydroxy-6-oxoniohexan-3-yl] sulfate has a molecular weight of 411.43 g/mol, XLogP of -6.33, 9 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-1,2,4,5-tetrahydroxy-6-oxoniohexan-3-yl] sulfate is sourced from PubChem (CID 102186824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).