[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] sulfate

C6H11O9S- — CID 21120827

IUPAC[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] sulfate
SMILESO=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COS(=O)(=O)[O-]
InChIInChI=1S/C6H12O9S/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H,12,13,14)/p-1/t3-,4-,5-,6-/m1/s1
InChIKeyBCUVLMCXSDWQQC-KVTDHHQDSA-M
MW259.21 g/mol
LogP-3.89
Rot. Bonds7

About [(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] sulfate

[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] sulfate (PubChem CID 21120827) has the molecular formula C6H11O9S- and a molecular weight of 259.21 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] sulfate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] sulfate
PubChem CID21120827
Molecular FormulaC6H11O9S-
Molecular Weight259.21 g/mol
Exact Mass259.01
IUPAC Name[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] sulfate
SMILESO=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COS(=O)(=O)[O-]
InChIInChI=1S/C6H12O9S/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H,12,13,14)/p-1/t3-,4-,5-,6-/m1/s1
InChIKeyBCUVLMCXSDWQQC-KVTDHHQDSA-M
XLogP-3.89
TPSA164.42 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.21
LogP ≤ 5-3.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] methanesulfonate
CID 118024182
[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] 4-methylbenzenesulfonate
CID 88663681
[(2R,3S,4R,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] 4-methylbenzenesulfonate
CID 71772462
sodium (5-acetamido-2,3,4-trihydroxy-6-oxohexyl) sulfate
CID 138114310
2,3,4,5,6-pentahydroxyhexanal;titanium(4+);disulfate
CID 174821298
disodium;[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] phosphate
CID 172676675
[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] hydrogen carbonate
CID 87133992
[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate
CID 87521417
potassium (2,3,4,5-tetrahydroxy-6-oxohexyl) hydrogen phosphate
CID 171320667
CID 89401296
CID 89401296
[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexoxy]phosphonamidous acid
CID 87647678
[(2R,3R,4R,5R)-5-amino-2,3,4-trihydroxy-6-oxohexyl] hydrogen sulfate
CID 22870720

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] sulfate?
The IUPAC name of [(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] sulfate (CID 21120827) is [(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] sulfate.
What is the SMILES notation for [(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] sulfate?
The canonical SMILES for [(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] sulfate is O=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COS(=O)(=O)[O-].
What is the InChIKey of [(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] sulfate?
The InChIKey is BCUVLMCXSDWQQC-KVTDHHQDSA-M. The full InChI is InChI=1S/C6H12O9S/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H,12,13,14)/p-1/t3-,4-,5-,6-/m1/s1.
What are the key properties of [(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] sulfate?
[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] sulfate has a molecular weight of 259.21 g/mol, XLogP of -3.89, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] sulfate is sourced from PubChem (CID 21120827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).