[(2S,3R,4R,5R)-3,4,5,6-tetrasulfooxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyhexan-2-yl] sulfite

C12H23O37S9- — CID 59022388

About [(2S,3R,4R,5R)-3,4,5,6-tetrasulfooxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyhexan-2-yl] sulfite

[(2S,3R,4R,5R)-3,4,5,6-tetrasulfooxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyhexan-2-yl] sulfite (PubChem CID 59022388) has the molecular formula C12H23O37S9- and a molecular weight of 1047.88 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-3,4,5,6-tetrasulfooxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyhexan-2-yl] sulfite.

Molecular Properties

• Compound Name: [(2S,3R,4R,5R)-3,4,5,6-tetrasulfooxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyhexan-2-yl] sulfite
• PubChem CID: 59022388
• Molecular Formula: C12H23O37S9-
• Molecular Weight: 1047.88 g/mol
• Exact Mass: 1046.74
• IUPAC Name: [(2S,3R,4R,5R)-3,4,5,6-tetrasulfooxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyhexan-2-yl] sulfite
• SMILES: O=S([O-])O[C@@H](CO[C@@H]1O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@@H](COS(=O)(=O)O)OS(=O)(=O)O
• InChI: InChI=1S/C12H24O37S9/c13-50(14)43-5(8(46-55(27,28)29)9(47-56(30,31)32)6(44-53(21,22)23)3-41-52(18,19)20)1-39-12-11(49-58(36,37)38)10(48-57(33,34)35)7(45-54(24,25)26)4(42-12)2-40-51(15,16)17/h4-12H,1-3H2,(H,13,14)(H,15,16,17)(H,18,19,20)(H,21,22,23)(H,24,25,26)(H,27,28,29)(H,30,31,32)(H,33,34,35)(H,36,37,38)/p-1/t4-,5+,6-,7-,8-,9-,10+,11-,12-/m1/s1
• InChIKey: FHKKXWJZVRYWDM-VNNZMYODSA-M
• XLogP: -7.33
• TPSA: 576.62 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 29
• Rotatable Bonds: 26
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1047.88
LogP ≤ 5	-7.33
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R)-3,4,5,6-tetrasulfooxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyhexan-2-yl] sulfite?

The IUPAC name of [(2S,3R,4R,5R)-3,4,5,6-tetrasulfooxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyhexan-2-yl] sulfite (CID 59022388) is [(2S,3R,4R,5R)-3,4,5,6-tetrasulfooxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyhexan-2-yl] sulfite.

What is the SMILES notation for [(2S,3R,4R,5R)-3,4,5,6-tetrasulfooxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyhexan-2-yl] sulfite?

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

What is the InChIKey of [(2S,3R,4R,5R)-3,4,5,6-tetrasulfooxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyhexan-2-yl] sulfite?

The InChIKey is FHKKXWJZVRYWDM-VNNZMYODSA-M. The full InChI is InChI=1S/C12H24O37S9/c13-50(14)43-5(8(46-55(27,28)29)9(47-56(30,31)32)6(44-53(21,22)23)3-41-52(18,19)20)1-39-12-11(49-58(36,37)38)10(48-57(33,34)35)7(45-54(24,25)26)4(42-12)2-40-51(15,16)17/h4-12H,1-3H2,(H,13,14)(H,15,16,17)(H,18,19,20)(H,21,22,23)(H,24,25,26)(H,27,28,29)(H,30,31,32)(H,33,34,35)(H,36,37,38)/p-1/t4-,5+,6-,7-,8-,9-,10+,11-,12-/m1/s1.

What are the key properties of [(2S,3R,4R,5R)-3,4,5,6-tetrasulfooxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyhexan-2-yl] sulfite?

[(2S,3R,4R,5R)-3,4,5,6-tetrasulfooxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyhexan-2-yl] sulfite has a molecular weight of 1047.88 g/mol, XLogP of -7.33, 26 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5R)-3,4,5,6-tetrasulfooxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyhexan-2-yl] sulfite is sourced from PubChem (CID 59022388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).