[(E)-2,5-dimethyl-5-sulfinooxyhex-3-en-2-yl] hydrogen sulfate

C8H16O7S2 — CID 118684567

IUPAC[(E)-2,5-dimethyl-5-sulfinooxyhex-3-en-2-yl] hydrogen sulfate
SMILESCC(C)(/C=C/C(C)(C)OS(=O)(=O)O)OS(=O)O
InChIInChI=1S/C8H16O7S2/c1-7(2,14-16(9)10)5-6-8(3,4)15-17(11,12)13/h5-6H,1-4H3,(H,9,10)(H,11,12,13)/b6-5+
InChIKeySTTGUGPDSQXVOX-AATRIKPKSA-N
MW288.34 g/mol
LogP1.07
Rot. Bonds6

About [(E)-2,5-dimethyl-5-sulfinooxyhex-3-en-2-yl] hydrogen sulfate

[(E)-2,5-dimethyl-5-sulfinooxyhex-3-en-2-yl] hydrogen sulfate (PubChem CID 118684567) has the molecular formula C8H16O7S2 and a molecular weight of 288.34 g/mol. Its IUPAC name is [(E)-2,5-dimethyl-5-sulfinooxyhex-3-en-2-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(E)-2,5-dimethyl-5-sulfinooxyhex-3-en-2-yl] hydrogen sulfate
PubChem CID118684567
Molecular FormulaC8H16O7S2
Molecular Weight288.34 g/mol
Exact Mass288.03
IUPAC Name[(E)-2,5-dimethyl-5-sulfinooxyhex-3-en-2-yl] hydrogen sulfate
SMILESCC(C)(/C=C/C(C)(C)OS(=O)(=O)O)OS(=O)O
InChIInChI=1S/C8H16O7S2/c1-7(2,14-16(9)10)5-6-8(3,4)15-17(11,12)13/h5-6H,1-4H3,(H,9,10)(H,11,12,13)/b6-5+
InChIKeySTTGUGPDSQXVOX-AATRIKPKSA-N
XLogP1.07
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', '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
2-hydroxypropan-2-yl hydrogen sulfate
CID 57168677
2-fluoropropan-2-yl hydrogen sulfite
CID 87625431
sodium;azane;tert-butyl hydrogen sulfate;hydride
CID 173398324
1,1,2,2,2-pentasulfooxyethyl hydrogen sulfate
CID 118489560
(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) hydrogen sulfate
CID 87625622
2,3-dimethylbutan-2-yl hydrogen sulfite
CID 57072346
[(E)-3,3-dimethylbut-1-enyl] hydrogen sulfate
CID 167420784
2-tert-butylperoxypropan-2-yl hydrogen sulfate
CID 175210305
(1,1,2,2-tetrahydroxy-2-sulfooxyethyl) hydrogen sulfate
CID 75593299
2-fluorobutan-2-yl hydrogen sulfate
CID 87625275
CID 150945455
CID 150945455

Frequently Asked Questions

What is the IUPAC name of [(E)-2,5-dimethyl-5-sulfinooxyhex-3-en-2-yl] hydrogen sulfate?
The IUPAC name of [(E)-2,5-dimethyl-5-sulfinooxyhex-3-en-2-yl] hydrogen sulfate (CID 118684567) is [(E)-2,5-dimethyl-5-sulfinooxyhex-3-en-2-yl] hydrogen sulfate.
What is the SMILES notation for [(E)-2,5-dimethyl-5-sulfinooxyhex-3-en-2-yl] hydrogen sulfate?
The canonical SMILES for [(E)-2,5-dimethyl-5-sulfinooxyhex-3-en-2-yl] hydrogen sulfate is CC(C)(/C=C/C(C)(C)OS(=O)(=O)O)OS(=O)O.
What is the InChIKey of [(E)-2,5-dimethyl-5-sulfinooxyhex-3-en-2-yl] hydrogen sulfate?
The InChIKey is STTGUGPDSQXVOX-AATRIKPKSA-N. The full InChI is InChI=1S/C8H16O7S2/c1-7(2,14-16(9)10)5-6-8(3,4)15-17(11,12)13/h5-6H,1-4H3,(H,9,10)(H,11,12,13)/b6-5+.
What are the key properties of [(E)-2,5-dimethyl-5-sulfinooxyhex-3-en-2-yl] hydrogen sulfate?
[(E)-2,5-dimethyl-5-sulfinooxyhex-3-en-2-yl] hydrogen sulfate has a molecular weight of 288.34 g/mol, XLogP of 1.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2,5-dimethyl-5-sulfinooxyhex-3-en-2-yl] hydrogen sulfate is sourced from PubChem (CID 118684567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).