(4-hydroxyoxan-3-yl) hydrogen sulfate

C5H10O6S — CID 58899224

IUPAC(4-hydroxyoxan-3-yl) hydrogen sulfate
SMILESO=S(=O)(O)OC1COCCC1O
InChIInChI=1S/C5H10O6S/c6-4-1-2-10-3-5(4)11-12(7,8)9/h4-6H,1-3H2,(H,7,8,9)
InChIKeyMBTIOLBACFGDGW-UHFFFAOYSA-N
MW198.20 g/mol
LogP-1.04
Rot. Bonds2

About (4-hydroxyoxan-3-yl) hydrogen sulfate

(4-hydroxyoxan-3-yl) hydrogen sulfate (PubChem CID 58899224) has the molecular formula C5H10O6S and a molecular weight of 198.20 g/mol. Its IUPAC name is (4-hydroxyoxan-3-yl) hydrogen sulfate.

Molecular Properties

Compound Name(4-hydroxyoxan-3-yl) hydrogen sulfate
PubChem CID58899224
Molecular FormulaC5H10O6S
Molecular Weight198.20 g/mol
Exact Mass198.02
IUPAC Name(4-hydroxyoxan-3-yl) hydrogen sulfate
SMILESO=S(=O)(O)OC1COCCC1O
InChIInChI=1S/C5H10O6S/c6-4-1-2-10-3-5(4)11-12(7,8)9/h4-6H,1-3H2,(H,7,8,9)
InChIKeyMBTIOLBACFGDGW-UHFFFAOYSA-N
XLogP-1.04
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.20
LogP ≤ 5-1.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (4-hydroxyoxan-3-yl) hydrogen sulfate?
The IUPAC name of (4-hydroxyoxan-3-yl) hydrogen sulfate (CID 58899224) is (4-hydroxyoxan-3-yl) hydrogen sulfate.
What is the SMILES notation for (4-hydroxyoxan-3-yl) hydrogen sulfate?
The canonical SMILES for (4-hydroxyoxan-3-yl) hydrogen sulfate is O=S(=O)(O)OC1COCCC1O.
What is the InChIKey of (4-hydroxyoxan-3-yl) hydrogen sulfate?
The InChIKey is MBTIOLBACFGDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O6S/c6-4-1-2-10-3-5(4)11-12(7,8)9/h4-6H,1-3H2,(H,7,8,9).
What are the key properties of (4-hydroxyoxan-3-yl) hydrogen sulfate?
(4-hydroxyoxan-3-yl) hydrogen sulfate has a molecular weight of 198.20 g/mol, XLogP of -1.04, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxyoxan-3-yl) hydrogen sulfate is sourced from PubChem (CID 58899224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).