(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

C11H20O11S2 — CID 58747847

IUPAC(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
SMILESO=S(=O)(O[O-])[C@H]1[C@H](O)[C@@H](O)C(O)O[C@@H]1C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C11H20O11S2/c12-1-6-7(14)4(13)2-23(6)3-5-10(24(19,20)22-18)8(15)9(16)11(17)21-5/h4-17H,1-3H2/t4-,5-,6-,7+,8-,9-,10-,11?,23?/m1/s1
InChIKeyCVYNDGZNJRKGGA-OXCRSOBWSA-N
MW392.40 g/mol
LogP-5.87
Rot. Bonds5

About (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

(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 (PubChem CID 58747847) has the molecular formula C11H20O11S2 and a molecular weight of 392.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58747847
Molecular FormulaC11H20O11S2
Molecular Weight392.40 g/mol
Exact Mass392.04
IUPAC Name(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
SMILESO=S(=O)(O[O-])[C@H]1[C@H](O)[C@@H](O)C(O)O[C@@H]1C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C11H20O11S2/c12-1-6-7(14)4(13)2-23(6)3-5-10(24(19,20)22-18)8(15)9(16)11(17)21-5/h4-17H,1-3H2/t4-,5-,6-,7+,8-,9-,10-,11?,23?/m1/s1
InChIKeyCVYNDGZNJRKGGA-OXCRSOBWSA-N
XLogP-5.87
TPSA197.04 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500392.40
LogP ≤ 5-5.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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

(3R,4S,5R,6S)-6-(methylsulfonylmethyl)oxane-2,3,4,5-tetrol
CID 46905198
(2S,3R,4S,5S,6S)-2-methoxy-6-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfonylmethyl]oxane-3,4,5-triol
CID 50906897
(2S,3R,4S,5R,6S)-2-methoxy-6-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfonylmethyl]oxane-3,4,5-triol
CID 50906898
(2S,3S,4S,5S,6S)-2-methoxy-6-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfonylmethyl]oxane-3,4,5-triol
CID 50907092
(2S,3S,4S,5S,6S)-2-methoxy-6-[[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfonylmethyl]oxane-3,4,5-triol
CID 50907094
(2S,3S,4S,5S,6S)-2-methoxy-6-[[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfonylmethyl]oxane-3,4,5-triol
CID 50907095
(2R,3R,4R,5S,6S)-2-methoxy-6-[[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfonylmethyl]oxane-3,4,5-triol
CID 50907096
(2R,3R,4R,5S,6S)-2-methoxy-6-[[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfonylmethyl]oxane-3,4,5-triol
CID 50907097
(2S,3R,4R,5S,6S)-2-methoxy-6-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfonylmethyl]oxane-3,4,5-triol
CID 53317251
[(2S,3S,4R,5R)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4,5,6-trihydroxyoxan-3-yl] sulfate
CID 11545622
[(2S,3R,4R,5R)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4,5,6-trihydroxyoxan-3-yl] sulfate
CID 11703850
[5-Hydroperoxysulfonyl-3,4-dihydroxy-6-[4-hydroxy-5-(hydroxymethyl)-2-(sulfooxymethyl)oxolan-3-yl]oxyoxan-2-yl]oxymethanolate
CID 23579972

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=S(=O)(O[O-])[C@H]1[C@H](O)[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,5R)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4,5,6-trihydroxyoxane-3-sulfonoperoxoate?
The InChIKey is CVYNDGZNJRKGGA-OXCRSOBWSA-N. The full InChI is InChI=1S/C11H20O11S2/c12-1-6-7(14)4(13)2-23(6)3-5-10(24(19,20)22-18)8(15)9(16)11(17)21-5/h4-17H,1-3H2/t4-,5-,6-,7+,8-,9-,10-,11?,23?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 392.40 g/mol, XLogP of -5.87, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58747847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).