sulfuric acid;2,3,4,5-tetrahydroxy-6-oxohexanoic acid

C6H16O19S3 — CID 174175458

IUPACsulfuric acid;2,3,4,5-tetrahydroxy-6-oxohexanoic acid
SMILESO=CC(O)C(O)C(O)C(O)C(=O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O
InChIInChI=1S/C6H10O7.3H2O4S/c7-1-2(8)3(9)4(10)5(11)6(12)13;3*1-5(2,3)4/h1-5,8-11H,(H,12,13);3*(H2,1,2,3,4)
InChIKeyGNPZFQXLLVFKHM-UHFFFAOYSA-N
MW488.38 g/mol
LogP-5.24
Rot. Bonds5

About sulfuric acid;2,3,4,5-tetrahydroxy-6-oxohexanoic acid

sulfuric acid;2,3,4,5-tetrahydroxy-6-oxohexanoic acid (PubChem CID 174175458) has the molecular formula C6H16O19S3 and a molecular weight of 488.38 g/mol. Its IUPAC name is sulfuric acid;2,3,4,5-tetrahydroxy-6-oxohexanoic acid.

Molecular Properties

Compound Namesulfuric acid;2,3,4,5-tetrahydroxy-6-oxohexanoic acid
PubChem CID174175458
Molecular FormulaC6H16O19S3
Molecular Weight488.38 g/mol
Exact Mass487.94
IUPAC Namesulfuric acid;2,3,4,5-tetrahydroxy-6-oxohexanoic acid
SMILESO=CC(O)C(O)C(O)C(O)C(=O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O
InChIInChI=1S/C6H10O7.3H2O4S/c7-1-2(8)3(9)4(10)5(11)6(12)13;3*1-5(2,3)4/h1-5,8-11H,(H,12,13);3*(H2,1,2,3,4)
InChIKeyGNPZFQXLLVFKHM-UHFFFAOYSA-N
XLogP-5.24
TPSA359.09 Ų
H-Bond Donors11
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500488.38
LogP ≤ 5-5.24
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

ethane;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 161182405
potassium;cobalt(2+);tris((2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate);heptakis((2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid)
CID 161254987
(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 87378540
(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate sulfate
CID 21145043
bis((2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal);(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
CID 158898171
2,3,4,5-tetrahydroxy-6-oxohexanoate
CID 14123183
iron(3+);tris((2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate)
CID 173117266
(3R,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 159740695
(2S,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanedioic acid
CID 6857454
(2R,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid
CID 6857450
(2R,3S,4S,5S)-2-[(2R,3S,4R,5S)-5-carboxy-2,3,4,5-tetrahydroxypentanoyl]oxy-4,5-dihydroxy-3-[(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoyl]oxyhexanedioic acid
CID 87194699
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanal;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedial;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid;(2R,3S,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 161449030

Frequently Asked Questions

What is the IUPAC name of sulfuric acid;2,3,4,5-tetrahydroxy-6-oxohexanoic acid?
The IUPAC name of sulfuric acid;2,3,4,5-tetrahydroxy-6-oxohexanoic acid (CID 174175458) is sulfuric acid;2,3,4,5-tetrahydroxy-6-oxohexanoic acid.
What is the SMILES notation for sulfuric acid;2,3,4,5-tetrahydroxy-6-oxohexanoic acid?
The canonical SMILES for sulfuric acid;2,3,4,5-tetrahydroxy-6-oxohexanoic acid is O=CC(O)C(O)C(O)C(O)C(=O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.
What is the InChIKey of sulfuric acid;2,3,4,5-tetrahydroxy-6-oxohexanoic acid?
The InChIKey is GNPZFQXLLVFKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O7.3H2O4S/c7-1-2(8)3(9)4(10)5(11)6(12)13;3*1-5(2,3)4/h1-5,8-11H,(H,12,13);3*(H2,1,2,3,4).
What are the key properties of sulfuric acid;2,3,4,5-tetrahydroxy-6-oxohexanoic acid?
sulfuric acid;2,3,4,5-tetrahydroxy-6-oxohexanoic acid has a molecular weight of 488.38 g/mol, XLogP of -5.24, 5 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sulfuric acid;2,3,4,5-tetrahydroxy-6-oxohexanoic acid is sourced from PubChem (CID 174175458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).