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

C11H20O9S2 — CID 58747759

IUPAC(2R,3R,4S)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4-hydroxy-5-methyloxolane-3-sulfonoperoxoate
SMILESCC1O[C@H](C[S+]2C[C@@H](O)[C@H](O)[C@H]2CO)[C@H](S(=O)(=O)O[O-])[C@H]1O
InChIInChI=1S/C11H20O9S2/c1-5-9(14)11(22(17,18)20-16)7(19-5)4-21-3-6(13)10(15)8(21)2-12/h5-15H,2-4H2,1H3/t5?,6-,7-,8-,9+,10+,11+,21?/m1/s1
InChIKeySSGBYYLKEIUCQV-VSEILJTMSA-N
MW360.41 g/mol
LogP-4.16
Rot. Bonds5

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

(2R,3R,4S)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4-hydroxy-5-methyloxolane-3-sulfonoperoxoate (PubChem CID 58747759) has the molecular formula C11H20O9S2 and a molecular weight of 360.41 g/mol. Its IUPAC name is (2R,3R,4S)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4-hydroxy-5-methyloxolane-3-sulfonoperoxoate.

Molecular Properties

Compound Name(2R,3R,4S)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4-hydroxy-5-methyloxolane-3-sulfonoperoxoate
PubChem CID58747759
Molecular FormulaC11H20O9S2
Molecular Weight360.41 g/mol
Exact Mass360.05
IUPAC Name(2R,3R,4S)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4-hydroxy-5-methyloxolane-3-sulfonoperoxoate
SMILESCC1O[C@H](C[S+]2C[C@@H](O)[C@H](O)[C@H]2CO)[C@H](S(=O)(=O)O[O-])[C@H]1O
InChIInChI=1S/C11H20O9S2/c1-5-9(14)11(22(17,18)20-16)7(19-5)4-21-3-6(13)10(15)8(21)2-12/h5-15H,2-4H2,1H3/t5?,6-,7-,8-,9+,10+,11+,21?/m1/s1
InChIKeySSGBYYLKEIUCQV-VSEILJTMSA-N
XLogP-4.16
TPSA156.58 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 5-4.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

(2R,3R,4S,5S)-1-ethylperoxysulfanyl-1-ethylsulfonylhexane-2,3,4,5-tetrol
CID 57815075
(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
[(2S,3R,4S)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4-hydroxy-5-methyloxolan-3-yl] sulfate
CID 59994426
(1R,2R,3S,4S)-1-(1,1,3,3-tetraoxo-1,3-dithiolan-2-yl)pentane-1,2,3,4-tetrol
CID 88874314
(2S,3S,5R)-2-methyl-1,1-dioxo-4-propan-2-yloxy-5-(propan-2-yloxymethyl)thiolan-3-ol
CID 122488504
[(2S,3S)-4-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-1-hydroxy-3-methoxybutan-2-yl] sulfate
CID 140586886
[(2S,3S,4R)-1-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]-4,5-dihydroxy-2-methoxypentan-3-yl] sulfate
CID 140768419
(3S,4S,5R)-2-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]sulfinyl-5-(hydroxymethyl)oxolane-3,4-diol
CID 175982884
(2S,3S,4S,5R)-2-butylsulfonyl-5-(hydroxymethyl)oxolane-3,4-diol
CID 42632237
(2S,3S,4S,5R)-2-decylsulfonyl-5-(hydroxymethyl)oxolane-3,4-diol
CID 42632238
(2S,3S,4S,5R)-2-hexylsulfonyl-5-(hydroxymethyl)oxolane-3,4-diol
CID 42632359
(2R,3S,4S,5S)-2-(hydroxymethyl)-5-octylsulfonyloxolane-3,4-diol
CID 42632360

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4-hydroxy-5-methyloxolane-3-sulfonoperoxoate?
The IUPAC name of (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) is (2R,3R,4S)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4-hydroxy-5-methyloxolane-3-sulfonoperoxoate.
What is the SMILES notation for (2R,3R,4S)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4-hydroxy-5-methyloxolane-3-sulfonoperoxoate?
The canonical SMILES for (2R,3R,4S)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4-hydroxy-5-methyloxolane-3-sulfonoperoxoate is CC1O[C@H](C[S+]2C[C@@H](O)[C@H](O)[C@H]2CO)[C@H](S(=O)(=O)O[O-])[C@H]1O.
What is the InChIKey of (2R,3R,4S)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4-hydroxy-5-methyloxolane-3-sulfonoperoxoate?
The InChIKey is SSGBYYLKEIUCQV-VSEILJTMSA-N. The full InChI is InChI=1S/C11H20O9S2/c1-5-9(14)11(22(17,18)20-16)7(19-5)4-21-3-6(13)10(15)8(21)2-12/h5-15H,2-4H2,1H3/t5?,6-,7-,8-,9+,10+,11+,21?/m1/s1.
What are the key properties of (2R,3R,4S)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4-hydroxy-5-methyloxolane-3-sulfonoperoxoate?
(2R,3R,4S)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4-hydroxy-5-methyloxolane-3-sulfonoperoxoate has a molecular weight of 360.41 g/mol, XLogP of -4.16, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4-hydroxy-5-methyloxolane-3-sulfonoperoxoate is sourced from PubChem (CID 58747759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).