(2R,3S,4R)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4,5-dihydroxyoxolane-3-sulfonoperoxoate

C10H18O10S2 — CID 58747922

IUPAC(2R,3S,4R)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4,5-dihydroxyoxolane-3-sulfonoperoxoate
SMILESO=S(=O)(O[O-])[C@H]1[C@H](O)C(O)O[C@@H]1C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C10H18O10S2/c11-1-6-7(13)4(12)2-21(6)3-5-9(22(17,18)20-16)8(14)10(15)19-5/h4-15H,1-3H2/t4-,5-,6-,7+,8+,9-,10?,21?/m1/s1
InChIKeyYITSYHMTGFUQOT-UIRLMUCVSA-N
MW362.38 g/mol
LogP-5.23
Rot. Bonds5

About (2R,3S,4R)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4,5-dihydroxyoxolane-3-sulfonoperoxoate

(2R,3S,4R)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4,5-dihydroxyoxolane-3-sulfonoperoxoate (PubChem CID 58747922) has the molecular formula C10H18O10S2 and a molecular weight of 362.38 g/mol. Its IUPAC name is (2R,3S,4R)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4,5-dihydroxyoxolane-3-sulfonoperoxoate.

Molecular Properties

Compound Name(2R,3S,4R)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4,5-dihydroxyoxolane-3-sulfonoperoxoate
PubChem CID58747922
Molecular FormulaC10H18O10S2
Molecular Weight362.38 g/mol
Exact Mass362.03
IUPAC Name(2R,3S,4R)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4,5-dihydroxyoxolane-3-sulfonoperoxoate
SMILESO=S(=O)(O[O-])[C@H]1[C@H](O)C(O)O[C@@H]1C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C10H18O10S2/c11-1-6-7(13)4(12)2-21(6)3-5-9(22(17,18)20-16)8(14)10(15)19-5/h4-15H,1-3H2/t4-,5-,6-,7+,8+,9-,10?,21?/m1/s1
InChIKeyYITSYHMTGFUQOT-UIRLMUCVSA-N
XLogP-5.23
TPSA176.81 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 5-5.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S,4S)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4,5-dihydroxyoxolan-3-yl] sulfate
CID 11530619
[(2S,3R,4R)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4,5-dihydroxyoxolan-3-yl] sulfate
CID 12172448
(2R,3R,4S)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4-hydroxy-5-methyloxolane-3-sulfonoperoxoate
CID 58747759
(2R,3S,4R,5R)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4,5,6-trihydroxyoxane-3-sulfonoperoxoate
CID 58747847
(2R,3R,4R,5R)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4,5,6-trihydroxyoxane-3-sulfonoperoxoate
CID 58747849
[(2S,3S,4S)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4,5-dihydroxyoxolan-3-yl] hydrogen sulfate
CID 11530620
[(2S,3R,4R,5S)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4,5-dihydroxyoxolan-3-yl] sulfate
CID 11639124
[(2S,3R,4R,5S)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4,5-dihydroxyoxolan-3-yl] hydrogen sulfate
CID 11639125
[(2S,3R,4R,5S)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4-hydroxy-5-methoxyoxolan-3-yl] sulfate
CID 11696489
[(2S,3R,4R,5S)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4-hydroxy-5-methoxyoxolan-3-yl] hydrogen sulfate
CID 11696490
[(2S,3R,4R)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4,5-dihydroxyoxolan-3-yl] hydrogen sulfate
CID 12172449
S-[[(2S,3S,4R,5S)-3-hydroxy-5-methoxy-4-methylsulfonyloxyoxolan-2-yl]methyl] ethanethioate
CID 21589176

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4,5-dihydroxyoxolane-3-sulfonoperoxoate?
The IUPAC name of (2R,3S,4R)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4,5-dihydroxyoxolane-3-sulfonoperoxoate (CID 58747922) is (2R,3S,4R)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4,5-dihydroxyoxolane-3-sulfonoperoxoate.
What is the SMILES notation for (2R,3S,4R)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4,5-dihydroxyoxolane-3-sulfonoperoxoate?
The canonical SMILES for (2R,3S,4R)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4,5-dihydroxyoxolane-3-sulfonoperoxoate is O=S(=O)(O[O-])[C@H]1[C@H](O)C(O)O[C@@H]1C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO.
What is the InChIKey of (2R,3S,4R)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4,5-dihydroxyoxolane-3-sulfonoperoxoate?
The InChIKey is YITSYHMTGFUQOT-UIRLMUCVSA-N. The full InChI is InChI=1S/C10H18O10S2/c11-1-6-7(13)4(12)2-21(6)3-5-9(22(17,18)20-16)8(14)10(15)19-5/h4-15H,1-3H2/t4-,5-,6-,7+,8+,9-,10?,21?/m1/s1.
What are the key properties of (2R,3S,4R)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4,5-dihydroxyoxolane-3-sulfonoperoxoate?
(2R,3S,4R)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4,5-dihydroxyoxolane-3-sulfonoperoxoate has a molecular weight of 362.38 g/mol, XLogP of -5.23, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4,5-dihydroxyoxolane-3-sulfonoperoxoate is sourced from PubChem (CID 58747922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).