dodecapotassium;[(1S,2R,3S)-1-[(1R)-1,2-disulfonatooxyethyl]-3-sulfonatooxy-2,4-bis[[(2S,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy]butyl] sulfate

C18H22K12O52S12 — CID 59022385

About dodecapotassium;[(1S,2R,3S)-1-[(1R)-1,2-disulfonatooxyethyl]-3-sulfonatooxy-2,4-bis[[(2S,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy]butyl] sulfate

dodecapotassium;[(1S,2R,3S)-1-[(1R)-1,2-disulfonatooxyethyl]-3-sulfonatooxy-2,4-bis[[(2S,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy]butyl] sulfate (PubChem CID 59022385) has the molecular formula C18H22K12O52S12 and a molecular weight of 1924.30 g/mol. Its IUPAC name is dodecapotassium;[(1S,2R,3S)-1-[(1R)-1,2-disulfonatooxyethyl]-3-sulfonatooxy-2,4-bis[[(2S,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy]butyl] sulfate.

Molecular Properties

• Compound Name: dodecapotassium;[(1S,2R,3S)-1-[(1R)-1,2-disulfonatooxyethyl]-3-sulfonatooxy-2,4-bis[[(2S,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy]butyl] sulfate
• PubChem CID: 59022385
• Molecular Formula: C18H22K12O52S12
• Molecular Weight: 1924.30 g/mol
• Exact Mass: 1921.14
• IUPAC Name: dodecapotassium;[(1S,2R,3S)-1-[(1R)-1,2-disulfonatooxyethyl]-3-sulfonatooxy-2,4-bis[[(2S,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy]butyl] sulfate
• SMILES: O=S(=O)([O-])OC[C@H]1O[C@@H](OC[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](OS(=O)(=O)[O-])[C@@H](COS(=O)(=O)[O-])OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+]
• InChI: InChI=1S/C18H34O52S12.12K/c19-71(20,21)56-2-5-10(64-76(34,35)36)13(67-79(43,44)45)15(69-81(49,50)51)17(59-5)55-1-7(62-74(28,29)30)9(12(66-78(40,41)42)8(63-75(31,32)33)4-58-73(25,26)27)61-18-16(70-82(52,53)54)14(68-80(46,47)48)11(65-77(37,38)39)6(60-18)3-57-72(22,23)24;;;;;;;;;;;;/h5-18H,1-4H2,(H,19,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;;;;;;;;;/q;12*+1/p-12/t5-,6-,7+,8-,9-,10-,11-,12-,13+,14+,15-,16-,17-,18+;;;;;;;;;;;;/m1............/s1
• InChIKey: UBAAZCCLLMSERP-SHYLSUDRSA-B
• XLogP: -50.08
• TPSA: 834.08 Ų
• H-Bond Acceptors: 52
• Rotatable Bonds: 35
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1924.30
LogP ≤ 5	-50.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	52

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 dodecapotassium;[(1S,2R,3S)-1-[(1R)-1,2-disulfonatooxyethyl]-3-sulfonatooxy-2,4-bis[[(2S,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy]butyl] sulfate?

The IUPAC name of dodecapotassium;[(1S,2R,3S)-1-[(1R)-1,2-disulfonatooxyethyl]-3-sulfonatooxy-2,4-bis[[(2S,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy]butyl] sulfate (CID 59022385) is dodecapotassium;[(1S,2R,3S)-1-[(1R)-1,2-disulfonatooxyethyl]-3-sulfonatooxy-2,4-bis[[(2S,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy]butyl] sulfate.

What is the SMILES notation for dodecapotassium;[(1S,2R,3S)-1-[(1R)-1,2-disulfonatooxyethyl]-3-sulfonatooxy-2,4-bis[[(2S,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy]butyl] sulfate?

The canonical SMILES for dodecapotassium;[(1S,2R,3S)-1-[(1R)-1,2-disulfonatooxyethyl]-3-sulfonatooxy-2,4-bis[[(2S,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy]butyl] sulfate is O=S(=O)([O-])OC[C@H]1O[C@@H](OC[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](OS(=O)(=O)[O-])[C@@H](COS(=O)(=O)[O-])OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@@H]1OS(=O)(=O)[O-].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].[K+].

What is the InChIKey of dodecapotassium;[(1S,2R,3S)-1-[(1R)-1,2-disulfonatooxyethyl]-3-sulfonatooxy-2,4-bis[[(2S,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy]butyl] sulfate?

The InChIKey is UBAAZCCLLMSERP-SHYLSUDRSA-B. The full InChI is InChI=1S/C18H34O52S12.12K/c19-71(20,21)56-2-5-10(64-76(34,35)36)13(67-79(43,44)45)15(69-81(49,50)51)17(59-5)55-1-7(62-74(28,29)30)9(12(66-78(40,41)42)8(63-75(31,32)33)4-58-73(25,26)27)61-18-16(70-82(52,53)54)14(68-80(46,47)48)11(65-77(37,38)39)6(60-18)3-57-72(22,23)24;;;;;;;;;;;;/h5-18H,1-4H2,(H,19,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;;;;;;;;;/q;12*+1/p-12/t5-,6-,7+,8-,9-,10-,11-,12-,13+,14+,15-,16-,17-,18+;;;;;;;;;;;;/m1............/s1.

What are the key properties of dodecapotassium;[(1S,2R,3S)-1-[(1R)-1,2-disulfonatooxyethyl]-3-sulfonatooxy-2,4-bis[[(2S,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy]butyl] sulfate?

dodecapotassium;[(1S,2R,3S)-1-[(1R)-1,2-disulfonatooxyethyl]-3-sulfonatooxy-2,4-bis[[(2S,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy]butyl] sulfate has a molecular weight of 1924.30 g/mol, XLogP of -50.08, 35 rotatable bonds, 0 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for dodecapotassium;[(1S,2R,3S)-1-[(1R)-1,2-disulfonatooxyethyl]-3-sulfonatooxy-2,4-bis[[(2S,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy]butyl] sulfate is sourced from PubChem (CID 59022385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).