disodium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-oxido-5-oxo-2H-furan-4-yl] sulfate

C6H6Na2O9S — CID 71587176

IUPACdisodium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-oxido-5-oxo-2H-furan-4-yl] sulfate
SMILESO=C1O[C@H]([C@@H](O)CO)C([O-])=C1OS(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C6H8O9S.2Na/c7-1-2(8)4-3(9)5(6(10)14-4)15-16(11,12)13;;/h2,4,7-9H,1H2,(H,11,12,13);;/q;2*+1/p-2/t2-,4+;;/m0../s1
InChIKeyAMQDHYXCJCIBQJ-YCWPWOODSA-L
MW300.15 g/mol
LogP-9.68
Rot. Bonds4

About disodium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-oxido-5-oxo-2H-furan-4-yl] sulfate

disodium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-oxido-5-oxo-2H-furan-4-yl] sulfate (PubChem CID 71587176) has the molecular formula C6H6Na2O9S and a molecular weight of 300.15 g/mol. Its IUPAC name is disodium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-oxido-5-oxo-2H-furan-4-yl] sulfate.

Molecular Properties

Compound Namedisodium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-oxido-5-oxo-2H-furan-4-yl] sulfate
PubChem CID71587176
Molecular FormulaC6H6Na2O9S
Molecular Weight300.15 g/mol
Exact Mass299.95
IUPAC Namedisodium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-oxido-5-oxo-2H-furan-4-yl] sulfate
SMILESO=C1O[C@H]([C@@H](O)CO)C([O-])=C1OS(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C6H8O9S.2Na/c7-1-2(8)4-3(9)5(6(10)14-4)15-16(11,12)13;;/h2,4,7-9H,1H2,(H,11,12,13);;/q;2*+1/p-2/t2-,4+;;/m0../s1
InChIKeyAMQDHYXCJCIBQJ-YCWPWOODSA-L
XLogP-9.68
TPSA156.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 5-9.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-oxido-5-oxo-2H-furan-4-yl] sulfate?
The IUPAC name of disodium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-oxido-5-oxo-2H-furan-4-yl] sulfate (CID 71587176) is disodium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-oxido-5-oxo-2H-furan-4-yl] sulfate.
What is the SMILES notation for disodium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-oxido-5-oxo-2H-furan-4-yl] sulfate?
The canonical SMILES for disodium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-oxido-5-oxo-2H-furan-4-yl] sulfate is O=C1O[C@H]([C@@H](O)CO)C([O-])=C1OS(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-oxido-5-oxo-2H-furan-4-yl] sulfate?
The InChIKey is AMQDHYXCJCIBQJ-YCWPWOODSA-L. The full InChI is InChI=1S/C6H8O9S.2Na/c7-1-2(8)4-3(9)5(6(10)14-4)15-16(11,12)13;;/h2,4,7-9H,1H2,(H,11,12,13);;/q;2*+1/p-2/t2-,4+;;/m0../s1.
What are the key properties of disodium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-oxido-5-oxo-2H-furan-4-yl] sulfate?
disodium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-oxido-5-oxo-2H-furan-4-yl] sulfate has a molecular weight of 300.15 g/mol, XLogP of -9.68, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-oxido-5-oxo-2H-furan-4-yl] sulfate is sourced from PubChem (CID 71587176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).