(3-hydroxy-5-sulfooxyoxan-4-yl) hydrogen sulfate

C5H10O10S2 — CID 6711425

IUPAC(3-hydroxy-5-sulfooxyoxan-4-yl) hydrogen sulfate
SMILESO=S(=O)(O)OC1COCC(O)C1OS(=O)(=O)O
InChIInChI=1S/C5H10O10S2/c6-3-1-13-2-4(14-16(7,8)9)5(3)15-17(10,11)12/h3-6H,1-2H2,(H,7,8,9)(H,10,11,12)
InChIKeyNBVKSDANTAIMCG-UHFFFAOYSA-N
MW294.26 g/mol
LogP-2.25
Rot. Bonds4

About (3-hydroxy-5-sulfooxyoxan-4-yl) hydrogen sulfate

(3-hydroxy-5-sulfooxyoxan-4-yl) hydrogen sulfate (PubChem CID 6711425) has the molecular formula C5H10O10S2 and a molecular weight of 294.26 g/mol. Its IUPAC name is (3-hydroxy-5-sulfooxyoxan-4-yl) hydrogen sulfate.

Molecular Properties

Compound Name(3-hydroxy-5-sulfooxyoxan-4-yl) hydrogen sulfate
PubChem CID6711425
Molecular FormulaC5H10O10S2
Molecular Weight294.26 g/mol
Exact Mass293.97
IUPAC Name(3-hydroxy-5-sulfooxyoxan-4-yl) hydrogen sulfate
SMILESO=S(=O)(O)OC1COCC(O)C1OS(=O)(=O)O
InChIInChI=1S/C5H10O10S2/c6-3-1-13-2-4(14-16(7,8)9)5(3)15-17(10,11)12/h3-6H,1-2H2,(H,7,8,9)(H,10,11,12)
InChIKeyNBVKSDANTAIMCG-UHFFFAOYSA-N
XLogP-2.25
TPSA156.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 5-2.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-5-sulfooxyoxan-4-yl) hydrogen sulfate?
The IUPAC name of (3-hydroxy-5-sulfooxyoxan-4-yl) hydrogen sulfate (CID 6711425) is (3-hydroxy-5-sulfooxyoxan-4-yl) hydrogen sulfate.
What is the SMILES notation for (3-hydroxy-5-sulfooxyoxan-4-yl) hydrogen sulfate?
The canonical SMILES for (3-hydroxy-5-sulfooxyoxan-4-yl) hydrogen sulfate is O=S(=O)(O)OC1COCC(O)C1OS(=O)(=O)O.
What is the InChIKey of (3-hydroxy-5-sulfooxyoxan-4-yl) hydrogen sulfate?
The InChIKey is NBVKSDANTAIMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O10S2/c6-3-1-13-2-4(14-16(7,8)9)5(3)15-17(10,11)12/h3-6H,1-2H2,(H,7,8,9)(H,10,11,12).
What are the key properties of (3-hydroxy-5-sulfooxyoxan-4-yl) hydrogen sulfate?
(3-hydroxy-5-sulfooxyoxan-4-yl) hydrogen sulfate has a molecular weight of 294.26 g/mol, XLogP of -2.25, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-5-sulfooxyoxan-4-yl) hydrogen sulfate is sourced from PubChem (CID 6711425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).