[(2S,3S,4S,5R,6R)-2,4,6-trisulfooxy-5-[(2R,3R,4S,5R,6S)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-3-yl]methanesulfonic acid

C12H22O34S8 — CID 71716020

About [(2S,3S,4S,5R,6R)-2,4,6-trisulfooxy-5-[(2R,3R,4S,5R,6S)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-3-yl]methanesulfonic acid

[(2S,3S,4S,5R,6R)-2,4,6-trisulfooxy-5-[(2R,3R,4S,5R,6S)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-3-yl]methanesulfonic acid (PubChem CID 71716020) has the molecular formula C12H22O34S8 and a molecular weight of 966.81 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6R)-2,4,6-trisulfooxy-5-[(2R,3R,4S,5R,6S)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-3-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [(2S,3S,4S,5R,6R)-2,4,6-trisulfooxy-5-[(2R,3R,4S,5R,6S)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-3-yl]methanesulfonic acid
• PubChem CID: 71716020
• Molecular Formula: C12H22O34S8
• Molecular Weight: 966.81 g/mol
• Exact Mass: 965.78
• IUPAC Name: [(2S,3S,4S,5R,6R)-2,4,6-trisulfooxy-5-[(2R,3R,4S,5R,6S)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-3-yl]methanesulfonic acid
• SMILES: O=S(=O)(O)C[C@@H]1[C@H](OS(=O)(=O)O)O[C@H](OS(=O)(=O)O)[C@H](O[C@H]2O[C@@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]2OS(=O)(=O)O)[C@H]1OS(=O)(=O)O
• InChI: InChI=1S/C12H22O34S8/c13-47(14,15)2-3-5(41-49(19,20)21)8(12(46-54(34,35)36)40-10(3)45-53(31,32)33)39-11-9(44-52(28,29)30)7(43-51(25,26)27)6(42-50(22,23)24)4(38-11)1-37-48(16,17)18/h3-12H,1-2H2,(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)/t3-,4-,5-,6+,7-,8+,9+,10-,11+,12+/m0/s1
• InChIKey: IFTUIGCYCIOJRM-SDHADKMQSA-N
• XLogP: -6.51
• TPSA: 527.26 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 26
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	966.81
LogP ≤ 5	-6.51
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6R)-2,4,6-trisulfooxy-5-[(2R,3R,4S,5R,6S)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-3-yl]methanesulfonic acid?

The IUPAC name of [(2S,3S,4S,5R,6R)-2,4,6-trisulfooxy-5-[(2R,3R,4S,5R,6S)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-3-yl]methanesulfonic acid (CID 71716020) is [(2S,3S,4S,5R,6R)-2,4,6-trisulfooxy-5-[(2R,3R,4S,5R,6S)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-3-yl]methanesulfonic acid.

What is the SMILES notation for [(2S,3S,4S,5R,6R)-2,4,6-trisulfooxy-5-[(2R,3R,4S,5R,6S)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-3-yl]methanesulfonic acid?

The canonical SMILES for [(2S,3S,4S,5R,6R)-2,4,6-trisulfooxy-5-[(2R,3R,4S,5R,6S)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-3-yl]methanesulfonic acid is O=S(=O)(O)C[C@@H]1[C@H](OS(=O)(=O)O)O[C@H](OS(=O)(=O)O)[C@H](O[C@H]2O[C@@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]2OS(=O)(=O)O)[C@H]1OS(=O)(=O)O.

What is the InChIKey of [(2S,3S,4S,5R,6R)-2,4,6-trisulfooxy-5-[(2R,3R,4S,5R,6S)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-3-yl]methanesulfonic acid?

The InChIKey is IFTUIGCYCIOJRM-SDHADKMQSA-N. The full InChI is InChI=1S/C12H22O34S8/c13-47(14,15)2-3-5(41-49(19,20)21)8(12(46-54(34,35)36)40-10(3)45-53(31,32)33)39-11-9(44-52(28,29)30)7(43-51(25,26)27)6(42-50(22,23)24)4(38-11)1-37-48(16,17)18/h3-12H,1-2H2,(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)/t3-,4-,5-,6+,7-,8+,9+,10-,11+,12+/m0/s1.

What are the key properties of [(2S,3S,4S,5R,6R)-2,4,6-trisulfooxy-5-[(2R,3R,4S,5R,6S)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-3-yl]methanesulfonic acid?

[(2S,3S,4S,5R,6R)-2,4,6-trisulfooxy-5-[(2R,3R,4S,5R,6S)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-3-yl]methanesulfonic acid has a molecular weight of 966.81 g/mol, XLogP of -6.51, 19 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5R,6R)-2,4,6-trisulfooxy-5-[(2R,3R,4S,5R,6S)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-3-yl]methanesulfonic acid is sourced from PubChem (CID 71716020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).