[2-hydroxy-3-[3-(2-hydroxy-2-sulfooxyethoxy)phenoxy]propyl] hydrogen sulfate

C11H16O12S2 — CID 123335934

IUPAC[2-hydroxy-3-[3-(2-hydroxy-2-sulfooxyethoxy)phenoxy]propyl] hydrogen sulfate
SMILESO=S(=O)(O)OCC(O)COc1cccc(OCC(O)OS(=O)(=O)O)c1
InChIInChI=1S/C11H16O12S2/c12-8(6-22-24(14,15)16)5-20-9-2-1-3-10(4-9)21-7-11(13)23-25(17,18)19/h1-4,8,11-13H,5-7H2,(H,14,15,16)(H,17,18,19)
InChIKeyZUDPJPXBZLFQEG-UHFFFAOYSA-N
MW404.37 g/mol
LogP-1.24
Rot. Bonds11

About [2-hydroxy-3-[3-(2-hydroxy-2-sulfooxyethoxy)phenoxy]propyl] hydrogen sulfate

[2-hydroxy-3-[3-(2-hydroxy-2-sulfooxyethoxy)phenoxy]propyl] hydrogen sulfate (PubChem CID 123335934) has the molecular formula C11H16O12S2 and a molecular weight of 404.37 g/mol. Its IUPAC name is [2-hydroxy-3-[3-(2-hydroxy-2-sulfooxyethoxy)phenoxy]propyl] hydrogen sulfate.

Molecular Properties

Compound Name[2-hydroxy-3-[3-(2-hydroxy-2-sulfooxyethoxy)phenoxy]propyl] hydrogen sulfate
PubChem CID123335934
Molecular FormulaC11H16O12S2
Molecular Weight404.37 g/mol
Exact Mass404.01
IUPAC Name[2-hydroxy-3-[3-(2-hydroxy-2-sulfooxyethoxy)phenoxy]propyl] hydrogen sulfate
SMILESO=S(=O)(O)OCC(O)COc1cccc(OCC(O)OS(=O)(=O)O)c1
InChIInChI=1S/C11H16O12S2/c12-8(6-22-24(14,15)16)5-20-9-2-1-3-10(4-9)21-7-11(13)23-25(17,18)19/h1-4,8,11-13H,5-7H2,(H,14,15,16)(H,17,18,19)
InChIKeyZUDPJPXBZLFQEG-UHFFFAOYSA-N
XLogP-1.24
TPSA186.12 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.37
LogP ≤ 5-1.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[3-(2-hydroxy-2-sulfooxyethoxy)phenoxy]propyl] hydrogen sulfate?
The IUPAC name of [2-hydroxy-3-[3-(2-hydroxy-2-sulfooxyethoxy)phenoxy]propyl] hydrogen sulfate (CID 123335934) is [2-hydroxy-3-[3-(2-hydroxy-2-sulfooxyethoxy)phenoxy]propyl] hydrogen sulfate.
What is the SMILES notation for [2-hydroxy-3-[3-(2-hydroxy-2-sulfooxyethoxy)phenoxy]propyl] hydrogen sulfate?
The canonical SMILES for [2-hydroxy-3-[3-(2-hydroxy-2-sulfooxyethoxy)phenoxy]propyl] hydrogen sulfate is O=S(=O)(O)OCC(O)COc1cccc(OCC(O)OS(=O)(=O)O)c1.
What is the InChIKey of [2-hydroxy-3-[3-(2-hydroxy-2-sulfooxyethoxy)phenoxy]propyl] hydrogen sulfate?
The InChIKey is ZUDPJPXBZLFQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O12S2/c12-8(6-22-24(14,15)16)5-20-9-2-1-3-10(4-9)21-7-11(13)23-25(17,18)19/h1-4,8,11-13H,5-7H2,(H,14,15,16)(H,17,18,19).
What are the key properties of [2-hydroxy-3-[3-(2-hydroxy-2-sulfooxyethoxy)phenoxy]propyl] hydrogen sulfate?
[2-hydroxy-3-[3-(2-hydroxy-2-sulfooxyethoxy)phenoxy]propyl] hydrogen sulfate has a molecular weight of 404.37 g/mol, XLogP of -1.24, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[3-(2-hydroxy-2-sulfooxyethoxy)phenoxy]propyl] hydrogen sulfate is sourced from PubChem (CID 123335934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).