sulfooxy [(2R,3S,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] sulfate

C5H10O12S2 — CID 129202505

IUPACsulfooxy [(2R,3S,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] sulfate
SMILESO=C[C@H](OS(=O)(=O)OOS(=O)(=O)O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C5H10O12S2/c6-1-3(8)5(9)4(2-7)15-19(13,14)17-16-18(10,11)12/h2-6,8-9H,1H2,(H,10,11,12)/t3-,4+,5+/m1/s1
InChIKeyHKONQEGNFDZWAR-WISUUJSJSA-N
MW326.26 g/mol
LogP-3.72
Rot. Bonds9

About sulfooxy [(2R,3S,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] sulfate

sulfooxy [(2R,3S,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] sulfate (PubChem CID 129202505) has the molecular formula C5H10O12S2 and a molecular weight of 326.26 g/mol. Its IUPAC name is sulfooxy [(2R,3S,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] sulfate.

Molecular Properties

Compound Namesulfooxy [(2R,3S,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] sulfate
PubChem CID129202505
Molecular FormulaC5H10O12S2
Molecular Weight326.26 g/mol
Exact Mass325.96
IUPAC Namesulfooxy [(2R,3S,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] sulfate
SMILESO=C[C@H](OS(=O)(=O)OOS(=O)(=O)O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C5H10O12S2/c6-1-3(8)5(9)4(2-7)15-19(13,14)17-16-18(10,11)12/h2-6,8-9H,1H2,(H,10,11,12)/t3-,4+,5+/m1/s1
InChIKeyHKONQEGNFDZWAR-WISUUJSJSA-N
XLogP-3.72
TPSA193.96 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.26
LogP ≤ 5-3.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] hydrogen sulfate
CID 87521956
[(2R,3R,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] hydrogen sulfate
CID 87142592
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] hydrogen sulfate;hydrate
CID 89183763
N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide;[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] hydrogen sulfate
CID 87422880
(3,4,5-trihydroxy-1-oxopentan-2-yl) 4-methylbenzenesulfonate
CID 4657515
[(2R,3S,4R,5R)-1,2,4,5-tetrahydroxy-6-oxohexan-3-yl] hydrogen sulfate
CID 22826301
bis((2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal);sulfuric acid
CID 73415774
[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamic acid
CID 57350174
sulfuric acid;[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamic acid
CID 22818655
(2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal;sulfuric acid;hydrochloride
CID 87909448
azane;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;sulfuric acid
CID 175470140
methane;phosphane;[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]sulfamic acid
CID 121334059

Frequently Asked Questions

What is the IUPAC name of sulfooxy [(2R,3S,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] sulfate?
The IUPAC name of sulfooxy [(2R,3S,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] sulfate (CID 129202505) is sulfooxy [(2R,3S,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] sulfate.
What is the SMILES notation for sulfooxy [(2R,3S,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] sulfate?
The canonical SMILES for sulfooxy [(2R,3S,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] sulfate is O=C[C@H](OS(=O)(=O)OOS(=O)(=O)O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of sulfooxy [(2R,3S,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] sulfate?
The InChIKey is HKONQEGNFDZWAR-WISUUJSJSA-N. The full InChI is InChI=1S/C5H10O12S2/c6-1-3(8)5(9)4(2-7)15-19(13,14)17-16-18(10,11)12/h2-6,8-9H,1H2,(H,10,11,12)/t3-,4+,5+/m1/s1.
What are the key properties of sulfooxy [(2R,3S,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] sulfate?
sulfooxy [(2R,3S,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] sulfate has a molecular weight of 326.26 g/mol, XLogP of -3.72, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sulfooxy [(2R,3S,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] sulfate is sourced from PubChem (CID 129202505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).