[2-(2-hydroxyethyl)-4-sulfooxyphenyl] hydrogen sulfate

C8H10O9S2 — CID 67173462

IUPAC[2-(2-hydroxyethyl)-4-sulfooxyphenyl] hydrogen sulfate
SMILESO=S(=O)(O)Oc1ccc(OS(=O)(=O)O)c(CCO)c1
InChIInChI=1S/C8H10O9S2/c9-4-3-6-5-7(16-18(10,11)12)1-2-8(6)17-19(13,14)15/h1-2,5,9H,3-4H2,(H,10,11,12)(H,13,14,15)
InChIKeyHHIHFKKHIXOKGJ-UHFFFAOYSA-N
MW314.29 g/mol
LogP-0.42
Rot. Bonds6

About [2-(2-hydroxyethyl)-4-sulfooxyphenyl] hydrogen sulfate

[2-(2-hydroxyethyl)-4-sulfooxyphenyl] hydrogen sulfate (PubChem CID 67173462) has the molecular formula C8H10O9S2 and a molecular weight of 314.29 g/mol. Its IUPAC name is [2-(2-hydroxyethyl)-4-sulfooxyphenyl] hydrogen sulfate.

Molecular Properties

Compound Name[2-(2-hydroxyethyl)-4-sulfooxyphenyl] hydrogen sulfate
PubChem CID67173462
Molecular FormulaC8H10O9S2
Molecular Weight314.29 g/mol
Exact Mass313.98
IUPAC Name[2-(2-hydroxyethyl)-4-sulfooxyphenyl] hydrogen sulfate
SMILESO=S(=O)(O)Oc1ccc(OS(=O)(=O)O)c(CCO)c1
InChIInChI=1S/C8H10O9S2/c9-4-3-6-5-7(16-18(10,11)12)1-2-8(6)17-19(13,14)15/h1-2,5,9H,3-4H2,(H,10,11,12)(H,13,14,15)
InChIKeyHHIHFKKHIXOKGJ-UHFFFAOYSA-N
XLogP-0.42
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 [2-(2-hydroxyethyl)-4-sulfooxyphenyl] hydrogen sulfate?
The IUPAC name of [2-(2-hydroxyethyl)-4-sulfooxyphenyl] hydrogen sulfate (CID 67173462) is [2-(2-hydroxyethyl)-4-sulfooxyphenyl] hydrogen sulfate.
What is the SMILES notation for [2-(2-hydroxyethyl)-4-sulfooxyphenyl] hydrogen sulfate?
The canonical SMILES for [2-(2-hydroxyethyl)-4-sulfooxyphenyl] hydrogen sulfate is O=S(=O)(O)Oc1ccc(OS(=O)(=O)O)c(CCO)c1.
What is the InChIKey of [2-(2-hydroxyethyl)-4-sulfooxyphenyl] hydrogen sulfate?
The InChIKey is HHIHFKKHIXOKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O9S2/c9-4-3-6-5-7(16-18(10,11)12)1-2-8(6)17-19(13,14)15/h1-2,5,9H,3-4H2,(H,10,11,12)(H,13,14,15).
What are the key properties of [2-(2-hydroxyethyl)-4-sulfooxyphenyl] hydrogen sulfate?
[2-(2-hydroxyethyl)-4-sulfooxyphenyl] hydrogen sulfate has a molecular weight of 314.29 g/mol, XLogP of -0.42, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-hydroxyethyl)-4-sulfooxyphenyl] hydrogen sulfate is sourced from PubChem (CID 67173462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).