[(2S,3S,4R,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hydrogen sulfate

C6H12O9S — CID 45100496

IUPAC[(2S,3S,4R,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hydrogen sulfate
SMILESO=S(=O)(O)OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C6H12O9S/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H,11,12,13)/t2-,3+,4+,5-,6+/m0/s1
InChIKeyOKUVUONOJCDUJY-SXUWKVJYSA-N
MW260.22 g/mol
LogP-3.39
Rot. Bonds3

About [(2S,3S,4R,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hydrogen sulfate

[(2S,3S,4R,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hydrogen sulfate (PubChem CID 45100496) has the molecular formula C6H12O9S and a molecular weight of 260.22 g/mol. Its IUPAC name is [(2S,3S,4R,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hydrogen sulfate.

Molecular Properties

Compound Name[(2S,3S,4R,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hydrogen sulfate
PubChem CID45100496
Molecular FormulaC6H12O9S
Molecular Weight260.22 g/mol
Exact Mass260.02
IUPAC Name[(2S,3S,4R,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hydrogen sulfate
SMILESO=S(=O)(O)OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C6H12O9S/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H,11,12,13)/t2-,3+,4+,5-,6+/m0/s1
InChIKeyOKUVUONOJCDUJY-SXUWKVJYSA-N
XLogP-3.39
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.22
LogP ≤ 5-3.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2S,3S,4R,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hydrogen sulfate with MolForge

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Related Compounds

D-Glucose
CID 5793
D-Fructose
CID 2723872
D-Tagatose
CID 439312
D-Galactose
CID 6036
Hexose
CID 206
Beta-D-Glucose
CID 64689
L-Fucose
CID 17106
Beta-D-Fructopyranose
CID 24310
beta-D-Galactopyranose
CID 439353
L-Rhamnose
CID 25310
Alpha-D-Glucose
CID 79025
D-Mannose
CID 18950

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hydrogen sulfate?
The IUPAC name of [(2S,3S,4R,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hydrogen sulfate (CID 45100496) is [(2S,3S,4R,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hydrogen sulfate.
What is the SMILES notation for [(2S,3S,4R,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hydrogen sulfate?
The canonical SMILES for [(2S,3S,4R,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hydrogen sulfate is O=S(=O)(O)OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of [(2S,3S,4R,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hydrogen sulfate?
The InChIKey is OKUVUONOJCDUJY-SXUWKVJYSA-N. The full InChI is InChI=1S/C6H12O9S/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H,11,12,13)/t2-,3+,4+,5-,6+/m0/s1.
What are the key properties of [(2S,3S,4R,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hydrogen sulfate?
[(2S,3S,4R,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hydrogen sulfate has a molecular weight of 260.22 g/mol, XLogP of -3.39, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5S,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hydrogen sulfate is sourced from PubChem (CID 45100496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).