[2-methyl-2-(2,2,3,3,3-pentafluoropropoxy)-3-sulfooxypropyl] hydrogen sulfate

C7H11F5O9S2 — CID 102271263

IUPAC[2-methyl-2-(2,2,3,3,3-pentafluoropropoxy)-3-sulfooxypropyl] hydrogen sulfate
SMILESCC(COS(=O)(=O)O)(COS(=O)(=O)O)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C7H11F5O9S2/c1-5(2-20-22(13,14)15,3-21-23(16,17)18)19-4-6(8,9)7(10,11)12/h2-4H2,1H3,(H,13,14,15)(H,16,17,18)
InChIKeyGWSRXLPUCUYHDE-UHFFFAOYSA-N
MW398.28 g/mol
LogP0.60
Rot. Bonds9

About [2-methyl-2-(2,2,3,3,3-pentafluoropropoxy)-3-sulfooxypropyl] hydrogen sulfate

[2-methyl-2-(2,2,3,3,3-pentafluoropropoxy)-3-sulfooxypropyl] hydrogen sulfate (PubChem CID 102271263) has the molecular formula C7H11F5O9S2 and a molecular weight of 398.28 g/mol. Its IUPAC name is [2-methyl-2-(2,2,3,3,3-pentafluoropropoxy)-3-sulfooxypropyl] hydrogen sulfate.

Molecular Properties

Compound Name[2-methyl-2-(2,2,3,3,3-pentafluoropropoxy)-3-sulfooxypropyl] hydrogen sulfate
PubChem CID102271263
Molecular FormulaC7H11F5O9S2
Molecular Weight398.28 g/mol
Exact Mass397.98
IUPAC Name[2-methyl-2-(2,2,3,3,3-pentafluoropropoxy)-3-sulfooxypropyl] hydrogen sulfate
SMILESCC(COS(=O)(=O)O)(COS(=O)(=O)O)OCC(F)(F)C(F)(F)F
InChIInChI=1S/C7H11F5O9S2/c1-5(2-20-22(13,14)15,3-21-23(16,17)18)19-4-6(8,9)7(10,11)12/h2-4H2,1H3,(H,13,14,15)(H,16,17,18)
InChIKeyGWSRXLPUCUYHDE-UHFFFAOYSA-N
XLogP0.60
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.28
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,1,2,2-tetrafluoro-2-(2,2,3,3,3-pentafluoropropoxy)ethanesulfonic acid
CID 14028422
[2-methyl-3-sulfonatooxy-2-(2,2,2-trifluoroethoxy)propyl] sulfate
CID 102271265
2,2-dihexoxypropyl hydrogen sulfate
CID 46945114
(2-hydroxy-1-sulfooxypropan-2-yl) hydrogen sulfate
CID 18459347
2,2,4,4-tetramethylpentyl hydrogen sulfate
CID 121371300
2,2,2-trifluoroethoxymethyl hydrogen sulfate
CID 118676469
1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]ethanesulfonic acid
CID 129070340
(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) hydrogen sulfate
CID 87625622
2,2,3,3,3-pentafluoropropyl N-methylcarbamate
CID 141285838
ethyl 1,1,2,2,2-pentafluoroethanesulfonate
CID 19098750
3,3-dimethylbutyl hydrogen sulfate
CID 22662185
2,2-dihydroxyoctadecyl hydrogen sulfate
CID 175886358

Frequently Asked Questions

What is the IUPAC name of [2-methyl-2-(2,2,3,3,3-pentafluoropropoxy)-3-sulfooxypropyl] hydrogen sulfate?
The IUPAC name of [2-methyl-2-(2,2,3,3,3-pentafluoropropoxy)-3-sulfooxypropyl] hydrogen sulfate (CID 102271263) is [2-methyl-2-(2,2,3,3,3-pentafluoropropoxy)-3-sulfooxypropyl] hydrogen sulfate.
What is the SMILES notation for [2-methyl-2-(2,2,3,3,3-pentafluoropropoxy)-3-sulfooxypropyl] hydrogen sulfate?
The canonical SMILES for [2-methyl-2-(2,2,3,3,3-pentafluoropropoxy)-3-sulfooxypropyl] hydrogen sulfate is CC(COS(=O)(=O)O)(COS(=O)(=O)O)OCC(F)(F)C(F)(F)F.
What is the InChIKey of [2-methyl-2-(2,2,3,3,3-pentafluoropropoxy)-3-sulfooxypropyl] hydrogen sulfate?
The InChIKey is GWSRXLPUCUYHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F5O9S2/c1-5(2-20-22(13,14)15,3-21-23(16,17)18)19-4-6(8,9)7(10,11)12/h2-4H2,1H3,(H,13,14,15)(H,16,17,18).
What are the key properties of [2-methyl-2-(2,2,3,3,3-pentafluoropropoxy)-3-sulfooxypropyl] hydrogen sulfate?
[2-methyl-2-(2,2,3,3,3-pentafluoropropoxy)-3-sulfooxypropyl] hydrogen sulfate has a molecular weight of 398.28 g/mol, XLogP of 0.60, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-2-(2,2,3,3,3-pentafluoropropoxy)-3-sulfooxypropyl] hydrogen sulfate is sourced from PubChem (CID 102271263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).