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

C10H19O10S2+ — CID 58747923

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

(2R,3S,4R)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4,5-dihydroxyoxolane-3-sulfonoperoxoic acid (PubChem CID 58747923) has the molecular formula C10H19O10S2+ and a molecular weight of 363.39 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-sulfonoperoxoic acid.

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-sulfonoperoxoic acid
• PubChem CID: 58747923
• Molecular Formula: C10H19O10S2+
• Molecular Weight: 363.39 g/mol
• Exact Mass: 363.04
• IUPAC Name: (2R,3S,4R)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4,5-dihydroxyoxolane-3-sulfonoperoxoic acid
• SMILES: O=S(=O)(OO)[C@H]1[C@H](O)C(O)O[C@@H]1C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO
• InChI: 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/p+1/t4-,5-,6-,7+,8+,9-,10?,21?/m1/s1
• InChIKey: YITSYHMTGFUQOT-UIRLMUCVSA-O
• XLogP: -4.03
• TPSA: 173.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	363.39
LogP ≤ 5	-4.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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'}

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-sulfonoperoxoic acid?

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-sulfonoperoxoic acid (CID 58747923) is (2R,3S,4R)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4,5-dihydroxyoxolane-3-sulfonoperoxoic acid.

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-sulfonoperoxoic acid?

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-sulfonoperoxoic acid is O=S(=O)(OO)[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-sulfonoperoxoic acid?

The InChIKey is YITSYHMTGFUQOT-UIRLMUCVSA-O. 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/p+1/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-sulfonoperoxoic acid?

(2R,3S,4R)-2-[[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)thiolan-1-ium-1-yl]methyl]-4,5-dihydroxyoxolane-3-sulfonoperoxoic acid has a molecular weight of 363.39 g/mol, XLogP of -4.03, 5 rotatable bonds, 6 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-sulfonoperoxoic acid is sourced from PubChem (CID 58747923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).