[(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

C10H18O10S2 — CID 11639124

IUPAC[(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
SMILESO=S(=O)([O-])O[C@@H]1[C@@H](O)[C@@H](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(20-22(16,17)18)8(14)10(15)19-5/h4-15H,1-3H2/t4-,5-,6-,7+,8-,9+,10+,21?/m1/s1
InChIKeySLUWTRQQVVGPBE-ZSZYPNSDSA-N
MW362.38 g/mol
LogP-4.38
Rot. Bonds5

About [(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

[(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 (PubChem CID 11639124) has the molecular formula C10H18O10S2 and a molecular weight of 362.38 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11639124
Molecular FormulaC10H18O10S2
Molecular Weight362.38 g/mol
Exact Mass362.03
IUPAC Name[(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
SMILESO=S(=O)([O-])O[C@@H]1[C@@H](O)[C@@H](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(20-22(16,17)18)8(14)10(15)19-5/h4-15H,1-3H2/t4-,5-,6-,7+,8-,9+,10+,21?/m1/s1
InChIKeySLUWTRQQVVGPBE-ZSZYPNSDSA-N
XLogP-4.38
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 ≤ 5-4.38
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

(2S,3S,4S,5S)-2-(butylsulfanylmethyl)-5-methoxyoxolane-3,4-diol
CID 44576718
(2S,3S,4S,5R)-2-(butylsulfanylmethyl)-5-methoxyoxolane-3,4-diol
CID 44576719
5-(Ethylsulfanylmethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 295502
[(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,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
[(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
[(3R,4S,6S)-6-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-2,3,4-trihydroxy-2,3,4,6-tetrahydropyran-5-id-5-yl] hydrogen sulfate
CID 58747864
[(4S)-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-2,2-dimethyl-1,3-dioxan-5-yl] hydrogen sulfate
CID 58747909
(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
[(4S,5S)-4-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-2,2-dimethyl-1,3-dioxan-5-yl] sulfate
CID 11383230

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=S(=O)([O-])O[C@@H]1[C@@H](O)[C@@H](O)O[C@@H]1C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO.
What is the InChIKey of [(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?
The InChIKey is SLUWTRQQVVGPBE-ZSZYPNSDSA-N. The full InChI is InChI=1S/C10H18O10S2/c11-1-6-7(13)4(12)2-21(6)3-5-9(20-22(16,17)18)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 [(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?
[(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 has a molecular weight of 362.38 g/mol, XLogP of -4.38, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 11639124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).