1,1,2,2,2-pentasulfooxyethyl hydrogen sulfate

C2H6O24S6 — CID 118489560

IUPAC1,1,2,2,2-pentasulfooxyethyl hydrogen sulfate
SMILESO=S(=O)(O)OC(OS(=O)(=O)O)(OS(=O)(=O)O)C(OS(=O)(=O)O)(OS(=O)(=O)O)OS(=O)(=O)O
InChIInChI=1S/C2H6O24S6/c3-27(4,5)21-1(22-28(6,7)8,23-29(9,10)11)2(24-30(12,13)14,25-31(15,16)17)26-32(18,19)20/h(H,3,4,5)(H,6,7,8)(H,9,10,11)(H,12,13,14)(H,15,16,17)(H,18,19,20)
InChIKeyBKFWZUDQNOWMTD-UHFFFAOYSA-N
MW606.45 g/mol
LogP-4.79
Rot. Bonds13

About 1,1,2,2,2-pentasulfooxyethyl hydrogen sulfate

1,1,2,2,2-pentasulfooxyethyl hydrogen sulfate (PubChem CID 118489560) has the molecular formula C2H6O24S6 and a molecular weight of 606.45 g/mol. Its IUPAC name is 1,1,2,2,2-pentasulfooxyethyl hydrogen sulfate.

Molecular Properties

Compound Name1,1,2,2,2-pentasulfooxyethyl hydrogen sulfate
PubChem CID118489560
Molecular FormulaC2H6O24S6
Molecular Weight606.45 g/mol
Exact Mass605.76
IUPAC Name1,1,2,2,2-pentasulfooxyethyl hydrogen sulfate
SMILESO=S(=O)(O)OC(OS(=O)(=O)O)(OS(=O)(=O)O)C(OS(=O)(=O)O)(OS(=O)(=O)O)OS(=O)(=O)O
InChIInChI=1S/C2H6O24S6/c3-27(4,5)21-1(22-28(6,7)8,23-29(9,10)11)2(24-30(12,13)14,25-31(15,16)17)26-32(18,19)20/h(H,3,4,5)(H,6,7,8)(H,9,10,11)(H,12,13,14)(H,15,16,17)(H,18,19,20)
InChIKeyBKFWZUDQNOWMTD-UHFFFAOYSA-N
XLogP-4.79
TPSA381.60 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500606.45
LogP ≤ 5-4.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

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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Related Compounds

(1,1,2,2-tetrahydroxy-2-sulfooxyethyl) hydrogen sulfate
CID 75593299
sodium;azane;tert-butyl hydrogen sulfate;hydride
CID 173398324
2-hydroxypropan-2-yl hydrogen sulfate
CID 57168677
(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) hydrogen sulfate
CID 87625622
2-tert-butylperoxypropan-2-yl hydrogen sulfate
CID 175210305
3-aminopentan-3-yl hydrogen sulfate
CID 88690327
sulfooxy hydrogen sulfate
CID 24413
2-fluorobutan-2-yl hydrogen sulfate
CID 87625275
(1,1,2,2-tetrahydroxy-2-sulfinooxyethyl) hydrogen sulfate
CID 118489557
2-hydroxybutan-2-yl hydrogen sulfate;methanamine
CID 174633946
(2-hydroxy-1-sulfooxypropan-2-yl) hydrogen sulfate
CID 18459347
[(4-hydroxyphenyl)-bis(methylsulfonyl)methyl] hydrogen sulfate
CID 88519869

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,2-pentasulfooxyethyl hydrogen sulfate?
The IUPAC name of 1,1,2,2,2-pentasulfooxyethyl hydrogen sulfate (CID 118489560) is 1,1,2,2,2-pentasulfooxyethyl hydrogen sulfate.
What is the SMILES notation for 1,1,2,2,2-pentasulfooxyethyl hydrogen sulfate?
The canonical SMILES for 1,1,2,2,2-pentasulfooxyethyl hydrogen sulfate is O=S(=O)(O)OC(OS(=O)(=O)O)(OS(=O)(=O)O)C(OS(=O)(=O)O)(OS(=O)(=O)O)OS(=O)(=O)O.
What is the InChIKey of 1,1,2,2,2-pentasulfooxyethyl hydrogen sulfate?
The InChIKey is BKFWZUDQNOWMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6O24S6/c3-27(4,5)21-1(22-28(6,7)8,23-29(9,10)11)2(24-30(12,13)14,25-31(15,16)17)26-32(18,19)20/h(H,3,4,5)(H,6,7,8)(H,9,10,11)(H,12,13,14)(H,15,16,17)(H,18,19,20).
What are the key properties of 1,1,2,2,2-pentasulfooxyethyl hydrogen sulfate?
1,1,2,2,2-pentasulfooxyethyl hydrogen sulfate has a molecular weight of 606.45 g/mol, XLogP of -4.79, 13 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,2-pentasulfooxyethyl hydrogen sulfate is sourced from PubChem (CID 118489560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).