[(2S)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] hydrogen sulfate

C6H8O9S — CID 90473291

IUPAC[(2S)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] hydrogen sulfate
SMILESO=C1O[C@@H]([C@@H](O)CO)C(O)=C1OS(=O)(=O)O
InChIInChI=1S/C6H8O9S/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)/t2-,4-/m0/s1
InChIKeyXDBMXUKHMOFBPJ-OKKQSCSOSA-N
MW256.19 g/mol
LogP-2.15
Rot. Bonds4

About [(2S)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] hydrogen sulfate

[(2S)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] hydrogen sulfate (PubChem CID 90473291) has the molecular formula C6H8O9S and a molecular weight of 256.19 g/mol. Its IUPAC name is [(2S)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] hydrogen sulfate
PubChem CID90473291
Molecular FormulaC6H8O9S
Molecular Weight256.19 g/mol
Exact Mass255.99
IUPAC Name[(2S)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] hydrogen sulfate
SMILESO=C1O[C@@H]([C@@H](O)CO)C(O)=C1OS(=O)(=O)O
InChIInChI=1S/C6H8O9S/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)/t2-,4-/m0/s1
InChIKeyXDBMXUKHMOFBPJ-OKKQSCSOSA-N
XLogP-2.15
TPSA150.59 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.19
LogP ≤ 5-2.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

sodium (2R)-2-[(1S)-1,2-dihydroxyethyl]-5-oxo-4-sulfooxy-2H-furan-3-olate
CID 102065491
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;sulfuric acid
CID 66675533
(2R)-2-hydroxy-2-[(2R)-3-hydroxy-5-oxo-4-sulfooxy-2H-furan-2-yl]acetic acid
CID 169442879
[(2R)-2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl] dihydrogen phosphate
CID 54690328
[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] formate
CID 118281516
[2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] dihydrogen phosphate
CID 130404672
bis[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] hydrogen phosphate
CID 165356355
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;methanedisulfonic acid
CID 174954418
[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] hydrogen sulfite
CID 71144881
l-ascorbic acid-2-phosphate magnesium salt
CID 54710612
2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one
CID 176549717
CID 172873209
CID 172873209

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] hydrogen sulfate?
The IUPAC name of [(2S)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] hydrogen sulfate (CID 90473291) is [(2S)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] hydrogen sulfate.
What is the SMILES notation for [(2S)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] hydrogen sulfate?
The canonical SMILES for [(2S)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] hydrogen sulfate is O=C1O[C@@H]([C@@H](O)CO)C(O)=C1OS(=O)(=O)O.
What is the InChIKey of [(2S)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] hydrogen sulfate?
The InChIKey is XDBMXUKHMOFBPJ-OKKQSCSOSA-N. The full InChI is InChI=1S/C6H8O9S/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)/t2-,4-/m0/s1.
What are the key properties of [(2S)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] hydrogen sulfate?
[(2S)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] hydrogen sulfate has a molecular weight of 256.19 g/mol, XLogP of -2.15, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] hydrogen sulfate is sourced from PubChem (CID 90473291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).