pentapotassium;[(2R,3R,4R,5R)-2-methyl-5-(sulfonatooxymethyl)-4-[(2S,3R,4S,5S)-3,4,5-trisulfonatooxyoxan-2-yl]oxyoxolan-3-yl] sulfate

C11H15K5O23S5 — CID 59820806

About pentapotassium;[(2R,3R,4R,5R)-2-methyl-5-(sulfonatooxymethyl)-4-[(2S,3R,4S,5S)-3,4,5-trisulfonatooxyoxan-2-yl]oxyoxolan-3-yl] sulfate

pentapotassium;[(2R,3R,4R,5R)-2-methyl-5-(sulfonatooxymethyl)-4-[(2S,3R,4S,5S)-3,4,5-trisulfonatooxyoxan-2-yl]oxyoxolan-3-yl] sulfate (PubChem CID 59820806) has the molecular formula C11H15K5O23S5 and a molecular weight of 871.04 g/mol. Its IUPAC name is pentapotassium;[(2R,3R,4R,5R)-2-methyl-5-(sulfonatooxymethyl)-4-[(2S,3R,4S,5S)-3,4,5-trisulfonatooxyoxan-2-yl]oxyoxolan-3-yl] sulfate.

Molecular Properties

• Compound Name: pentapotassium;[(2R,3R,4R,5R)-2-methyl-5-(sulfonatooxymethyl)-4-[(2S,3R,4S,5S)-3,4,5-trisulfonatooxyoxan-2-yl]oxyoxolan-3-yl] sulfate
• PubChem CID: 59820806
• Molecular Formula: C11H15K5O23S5
• Molecular Weight: 871.04 g/mol
• Exact Mass: 869.68
• IUPAC Name: pentapotassium;[(2R,3R,4R,5R)-2-methyl-5-(sulfonatooxymethyl)-4-[(2S,3R,4S,5S)-3,4,5-trisulfonatooxyoxan-2-yl]oxyoxolan-3-yl] sulfate
• SMILES: C[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]2OC[C@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]2OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-].[K+].[K+].[K+].[K+].[K+]
• InChI: InChI=1S/C11H20O23S5.5K/c1-4-7(32-37(18,19)20)8(5(29-4)3-28-35(12,13)14)30-11-10(34-39(24,25)26)9(33-38(21,22)23)6(2-27-11)31-36(15,16)17;;;;;/h4-11H,2-3H2,1H3,(H,12,13,14)(H,15,16,17)(H,18,19,20)(H,21,22,23)(H,24,25,26);;;;;/q;5*+1/p-5/t4-,5-,6+,7-,8-,9+,10-,11+;;;;;/m1...../s1
• InChIKey: HKFCNWMVHBJALN-WUPCDTAESA-I
• XLogP: -20.61
• TPSA: 359.84 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.04
LogP ≤ 5	-20.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of pentapotassium;[(2R,3R,4R,5R)-2-methyl-5-(sulfonatooxymethyl)-4-[(2S,3R,4S,5S)-3,4,5-trisulfonatooxyoxan-2-yl]oxyoxolan-3-yl] sulfate?

The IUPAC name of pentapotassium;[(2R,3R,4R,5R)-2-methyl-5-(sulfonatooxymethyl)-4-[(2S,3R,4S,5S)-3,4,5-trisulfonatooxyoxan-2-yl]oxyoxolan-3-yl] sulfate (CID 59820806) is pentapotassium;[(2R,3R,4R,5R)-2-methyl-5-(sulfonatooxymethyl)-4-[(2S,3R,4S,5S)-3,4,5-trisulfonatooxyoxan-2-yl]oxyoxolan-3-yl] sulfate.

What is the SMILES notation for pentapotassium;[(2R,3R,4R,5R)-2-methyl-5-(sulfonatooxymethyl)-4-[(2S,3R,4S,5S)-3,4,5-trisulfonatooxyoxan-2-yl]oxyoxolan-3-yl] sulfate?

The canonical SMILES for pentapotassium;[(2R,3R,4R,5R)-2-methyl-5-(sulfonatooxymethyl)-4-[(2S,3R,4S,5S)-3,4,5-trisulfonatooxyoxan-2-yl]oxyoxolan-3-yl] sulfate is C[C@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]2OC[C@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]2OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-].[K+].[K+].[K+].[K+].[K+].

What is the InChIKey of pentapotassium;[(2R,3R,4R,5R)-2-methyl-5-(sulfonatooxymethyl)-4-[(2S,3R,4S,5S)-3,4,5-trisulfonatooxyoxan-2-yl]oxyoxolan-3-yl] sulfate?

The InChIKey is HKFCNWMVHBJALN-WUPCDTAESA-I. The full InChI is InChI=1S/C11H20O23S5.5K/c1-4-7(32-37(18,19)20)8(5(29-4)3-28-35(12,13)14)30-11-10(34-39(24,25)26)9(33-38(21,22)23)6(2-27-11)31-36(15,16)17;;;;;/h4-11H,2-3H2,1H3,(H,12,13,14)(H,15,16,17)(H,18,19,20)(H,21,22,23)(H,24,25,26);;;;;/q;5*+1/p-5/t4-,5-,6+,7-,8-,9+,10-,11+;;;;;/m1...../s1.

What are the key properties of pentapotassium;[(2R,3R,4R,5R)-2-methyl-5-(sulfonatooxymethyl)-4-[(2S,3R,4S,5S)-3,4,5-trisulfonatooxyoxan-2-yl]oxyoxolan-3-yl] sulfate?

pentapotassium;[(2R,3R,4R,5R)-2-methyl-5-(sulfonatooxymethyl)-4-[(2S,3R,4S,5S)-3,4,5-trisulfonatooxyoxan-2-yl]oxyoxolan-3-yl] sulfate has a molecular weight of 871.04 g/mol, XLogP of -20.61, 13 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for pentapotassium;[(2R,3R,4R,5R)-2-methyl-5-(sulfonatooxymethyl)-4-[(2S,3R,4S,5S)-3,4,5-trisulfonatooxyoxan-2-yl]oxyoxolan-3-yl] sulfate is sourced from PubChem (CID 59820806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).