[2-methyl-3-sulfonatooxy-2-(2,2,2-trifluoroethoxy)propyl] sulfate

C6H9F3O9S2-2 — CID 102271265

IUPAC[2-methyl-3-sulfonatooxy-2-(2,2,2-trifluoroethoxy)propyl] sulfate
SMILESCC(COS(=O)(=O)[O-])(COS(=O)(=O)[O-])OCC(F)(F)F
InChIInChI=1S/C6H11F3O9S2/c1-5(2-17-19(10,11)12,3-18-20(13,14)15)16-4-6(7,8)9/h2-4H2,1H3,(H,10,11,12)(H,13,14,15)/p-2
InChIKeyVTOKYKKXQMPZCC-UHFFFAOYSA-L
MW346.26 g/mol
LogP-0.72
Rot. Bonds8

About [2-methyl-3-sulfonatooxy-2-(2,2,2-trifluoroethoxy)propyl] sulfate

[2-methyl-3-sulfonatooxy-2-(2,2,2-trifluoroethoxy)propyl] sulfate (PubChem CID 102271265) has the molecular formula C6H9F3O9S2-2 and a molecular weight of 346.26 g/mol. Its IUPAC name is [2-methyl-3-sulfonatooxy-2-(2,2,2-trifluoroethoxy)propyl] sulfate.

Molecular Properties

Compound Name[2-methyl-3-sulfonatooxy-2-(2,2,2-trifluoroethoxy)propyl] sulfate
PubChem CID102271265
Molecular FormulaC6H9F3O9S2-2
Molecular Weight346.26 g/mol
Exact Mass345.97
IUPAC Name[2-methyl-3-sulfonatooxy-2-(2,2,2-trifluoroethoxy)propyl] sulfate
SMILESCC(COS(=O)(=O)[O-])(COS(=O)(=O)[O-])OCC(F)(F)F
InChIInChI=1S/C6H11F3O9S2/c1-5(2-17-19(10,11)12,3-18-20(13,14)15)16-4-6(7,8)9/h2-4H2,1H3,(H,10,11,12)(H,13,14,15)/p-2
InChIKeyVTOKYKKXQMPZCC-UHFFFAOYSA-L
XLogP-0.72
TPSA142.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.26
LogP ≤ 5-0.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-sulfonatooxy-2-(2,2,2-trifluoroethoxy)propyl] sulfate?
The IUPAC name of [2-methyl-3-sulfonatooxy-2-(2,2,2-trifluoroethoxy)propyl] sulfate (CID 102271265) is [2-methyl-3-sulfonatooxy-2-(2,2,2-trifluoroethoxy)propyl] sulfate.
What is the SMILES notation for [2-methyl-3-sulfonatooxy-2-(2,2,2-trifluoroethoxy)propyl] sulfate?
The canonical SMILES for [2-methyl-3-sulfonatooxy-2-(2,2,2-trifluoroethoxy)propyl] sulfate is CC(COS(=O)(=O)[O-])(COS(=O)(=O)[O-])OCC(F)(F)F.
What is the InChIKey of [2-methyl-3-sulfonatooxy-2-(2,2,2-trifluoroethoxy)propyl] sulfate?
The InChIKey is VTOKYKKXQMPZCC-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H11F3O9S2/c1-5(2-17-19(10,11)12,3-18-20(13,14)15)16-4-6(7,8)9/h2-4H2,1H3,(H,10,11,12)(H,13,14,15)/p-2.
What are the key properties of [2-methyl-3-sulfonatooxy-2-(2,2,2-trifluoroethoxy)propyl] sulfate?
[2-methyl-3-sulfonatooxy-2-(2,2,2-trifluoroethoxy)propyl] sulfate has a molecular weight of 346.26 g/mol, XLogP of -0.72, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-sulfonatooxy-2-(2,2,2-trifluoroethoxy)propyl] sulfate is sourced from PubChem (CID 102271265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).