(1,1,2,2-tetrahydroxy-2-sulfooxyethyl) hydrogen sulfate

C2H6O12S2 — CID 75593299

IUPAC(1,1,2,2-tetrahydroxy-2-sulfooxyethyl) hydrogen sulfate
SMILESO=S(=O)(O)OC(O)(O)C(O)(O)OS(=O)(=O)O
InChIInChI=1S/C2H6O12S2/c3-1(4,13-15(7,8)9)2(5,6)14-16(10,11)12/h3-6H,(H,7,8,9)(H,10,11,12)
InChIKeyIJRYRDNEJDRWDN-UHFFFAOYSA-N
MW286.19 g/mol
LogP-4.10
Rot. Bonds5

About (1,1,2,2-tetrahydroxy-2-sulfooxyethyl) hydrogen sulfate

(1,1,2,2-tetrahydroxy-2-sulfooxyethyl) hydrogen sulfate (PubChem CID 75593299) has the molecular formula C2H6O12S2 and a molecular weight of 286.19 g/mol. Its IUPAC name is (1,1,2,2-tetrahydroxy-2-sulfooxyethyl) hydrogen sulfate.

Molecular Properties

Compound Name(1,1,2,2-tetrahydroxy-2-sulfooxyethyl) hydrogen sulfate
PubChem CID75593299
Molecular FormulaC2H6O12S2
Molecular Weight286.19 g/mol
Exact Mass285.93
IUPAC Name(1,1,2,2-tetrahydroxy-2-sulfooxyethyl) hydrogen sulfate
SMILESO=S(=O)(O)OC(O)(O)C(O)(O)OS(=O)(=O)O
InChIInChI=1S/C2H6O12S2/c3-1(4,13-15(7,8)9)2(5,6)14-16(10,11)12/h3-6H,(H,7,8,9)(H,10,11,12)
InChIKeyIJRYRDNEJDRWDN-UHFFFAOYSA-N
XLogP-4.10
TPSA208.12 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.19
LogP ≤ 5-4.10
H-Bond Donors ≤ 56
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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Related Compounds

(1,1,2,2-tetrahydroxy-2-sulfinooxyethyl) hydrogen sulfate
CID 118489557
1,1,2,2,2-pentasulfooxyethyl hydrogen sulfate
CID 118489560
2-hydroxypropan-2-yl hydrogen sulfate
CID 57168677
sodium;azane;tert-butyl hydrogen sulfate;hydride
CID 173398324
2-hydroxybutan-2-yl hydrogen sulfate;methanamine
CID 174633946
(2-hydroxy-1-sulfooxypropan-2-yl) hydrogen sulfate
CID 18459347
(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
bis(trihydroxymethyl) sulfate
CID 88976235
sulfooxy hydrogen sulfate
CID 24413
2-fluorobutan-2-yl hydrogen sulfate
CID 87625275

Frequently Asked Questions

What is the IUPAC name of (1,1,2,2-tetrahydroxy-2-sulfooxyethyl) hydrogen sulfate?
The IUPAC name of (1,1,2,2-tetrahydroxy-2-sulfooxyethyl) hydrogen sulfate (CID 75593299) is (1,1,2,2-tetrahydroxy-2-sulfooxyethyl) hydrogen sulfate.
What is the SMILES notation for (1,1,2,2-tetrahydroxy-2-sulfooxyethyl) hydrogen sulfate?
The canonical SMILES for (1,1,2,2-tetrahydroxy-2-sulfooxyethyl) hydrogen sulfate is O=S(=O)(O)OC(O)(O)C(O)(O)OS(=O)(=O)O.
What is the InChIKey of (1,1,2,2-tetrahydroxy-2-sulfooxyethyl) hydrogen sulfate?
The InChIKey is IJRYRDNEJDRWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6O12S2/c3-1(4,13-15(7,8)9)2(5,6)14-16(10,11)12/h3-6H,(H,7,8,9)(H,10,11,12).
What are the key properties of (1,1,2,2-tetrahydroxy-2-sulfooxyethyl) hydrogen sulfate?
(1,1,2,2-tetrahydroxy-2-sulfooxyethyl) hydrogen sulfate has a molecular weight of 286.19 g/mol, XLogP of -4.10, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,2,2-tetrahydroxy-2-sulfooxyethyl) hydrogen sulfate is sourced from PubChem (CID 75593299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).