sodium (2R)-2-[(1S)-1,2-dihydroxyethyl]-5-oxo-4-sulfooxy-2H-furan-3-olate

C6H7NaO9S — CID 102065491

IUPACsodium (2R)-2-[(1S)-1,2-dihydroxyethyl]-5-oxo-4-sulfooxy-2H-furan-3-olate
SMILESO=C1O[C@H]([C@@H](O)CO)C([O-])=C1OS(=O)(=O)O.[Na+]
InChIInChI=1S/C6H8O9S.Na/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;+1/p-1/t2-,4+;/m0./s1
InChIKeyLRUISGPJGHTCRR-LEJBHHMKSA-M
MW278.17 g/mol
LogP-6.34
Rot. Bonds4

About sodium (2R)-2-[(1S)-1,2-dihydroxyethyl]-5-oxo-4-sulfooxy-2H-furan-3-olate

sodium (2R)-2-[(1S)-1,2-dihydroxyethyl]-5-oxo-4-sulfooxy-2H-furan-3-olate (PubChem CID 102065491) has the molecular formula C6H7NaO9S and a molecular weight of 278.17 g/mol. Its IUPAC name is sodium (2R)-2-[(1S)-1,2-dihydroxyethyl]-5-oxo-4-sulfooxy-2H-furan-3-olate.

Molecular Properties

Compound Namesodium (2R)-2-[(1S)-1,2-dihydroxyethyl]-5-oxo-4-sulfooxy-2H-furan-3-olate
PubChem CID102065491
Molecular FormulaC6H7NaO9S
Molecular Weight278.17 g/mol
Exact Mass277.97
IUPAC Namesodium (2R)-2-[(1S)-1,2-dihydroxyethyl]-5-oxo-4-sulfooxy-2H-furan-3-olate
SMILESO=C1O[C@H]([C@@H](O)CO)C([O-])=C1OS(=O)(=O)O.[Na+]
InChIInChI=1S/C6H8O9S.Na/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;+1/p-1/t2-,4+;/m0./s1
InChIKeyLRUISGPJGHTCRR-LEJBHHMKSA-M
XLogP-6.34
TPSA153.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.17
LogP ≤ 5-6.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] hydrogen sulfate
CID 90473291
potassium (2R)-2-[(1S)-1,2-dihydroxyethyl]-5-oxo-4-phosphonooxy-2H-furan-3-olate
CID 141096159
sodium (2R)-2-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate
CID 23683938
sodium;(2R)-2-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate;hydrate
CID 23696296
potassium (2R)-2-[(1S)-1,2-dihydroxyethyl]-4-octadecoxy-5-oxo-2H-furan-3-olate
CID 140550032
potassium (2R)-2-[(1S)-1,2-dihydroxyethyl]-5-oxo-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2H-furan-3-olate
CID 142364364
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;sulfuric acid
CID 66675533
(5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-trione;dihydrate
CID 90117374
bis((2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-olate);iron(2+)
CID 86763295
sodium 2-(1,2-dihydroxyethyl)-5-oxo-3-phosphonooxy-2H-furan-4-olate
CID 101209518
sodium [(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] hydrogen phosphate
CID 54740887
dibismuth;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;trisulfate
CID 173193760

Frequently Asked Questions

What is the IUPAC name of sodium (2R)-2-[(1S)-1,2-dihydroxyethyl]-5-oxo-4-sulfooxy-2H-furan-3-olate?
The IUPAC name of sodium (2R)-2-[(1S)-1,2-dihydroxyethyl]-5-oxo-4-sulfooxy-2H-furan-3-olate (CID 102065491) is sodium (2R)-2-[(1S)-1,2-dihydroxyethyl]-5-oxo-4-sulfooxy-2H-furan-3-olate.
What is the SMILES notation for sodium (2R)-2-[(1S)-1,2-dihydroxyethyl]-5-oxo-4-sulfooxy-2H-furan-3-olate?
The canonical SMILES for sodium (2R)-2-[(1S)-1,2-dihydroxyethyl]-5-oxo-4-sulfooxy-2H-furan-3-olate is O=C1O[C@H]([C@@H](O)CO)C([O-])=C1OS(=O)(=O)O.[Na+].
What is the InChIKey of sodium (2R)-2-[(1S)-1,2-dihydroxyethyl]-5-oxo-4-sulfooxy-2H-furan-3-olate?
The InChIKey is LRUISGPJGHTCRR-LEJBHHMKSA-M. The full InChI is InChI=1S/C6H8O9S.Na/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;+1/p-1/t2-,4+;/m0./s1.
What are the key properties of sodium (2R)-2-[(1S)-1,2-dihydroxyethyl]-5-oxo-4-sulfooxy-2H-furan-3-olate?
sodium (2R)-2-[(1S)-1,2-dihydroxyethyl]-5-oxo-4-sulfooxy-2H-furan-3-olate has a molecular weight of 278.17 g/mol, XLogP of -6.34, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2R)-2-[(1S)-1,2-dihydroxyethyl]-5-oxo-4-sulfooxy-2H-furan-3-olate is sourced from PubChem (CID 102065491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).