1,1,2,2-tetrafluoro-6-(1,1,1-trifluoro-3-methoxy-3-oxo-2-prop-2-enoyloxypropan-2-yl)oxyhexane-1-sulfonate

C13H14F7O8S- — CID 140613951

IUPAC1,1,2,2-tetrafluoro-6-(1,1,1-trifluoro-3-methoxy-3-oxo-2-prop-2-enoyloxypropan-2-yl)oxyhexane-1-sulfonate
SMILESC=CC(=O)OC(OCCCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C(=O)OC)C(F)(F)F
InChIInChI=1S/C13H15F7O8S/c1-3-8(21)28-11(9(22)26-2,12(16,17)18)27-7-5-4-6-10(14,15)13(19,20)29(23,24)25/h3H,1,4-7H2,2H3,(H,23,24,25)/p-1
InChIKeyDMFJQEQLHZKWBV-UHFFFAOYSA-M
MW463.30 g/mol
LogP2.11
Rot. Bonds11

About 1,1,2,2-tetrafluoro-6-(1,1,1-trifluoro-3-methoxy-3-oxo-2-prop-2-enoyloxypropan-2-yl)oxyhexane-1-sulfonate

1,1,2,2-tetrafluoro-6-(1,1,1-trifluoro-3-methoxy-3-oxo-2-prop-2-enoyloxypropan-2-yl)oxyhexane-1-sulfonate (PubChem CID 140613951) has the molecular formula C13H14F7O8S- and a molecular weight of 463.30 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-6-(1,1,1-trifluoro-3-methoxy-3-oxo-2-prop-2-enoyloxypropan-2-yl)oxyhexane-1-sulfonate.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-6-(1,1,1-trifluoro-3-methoxy-3-oxo-2-prop-2-enoyloxypropan-2-yl)oxyhexane-1-sulfonate
PubChem CID140613951
Molecular FormulaC13H14F7O8S-
Molecular Weight463.30 g/mol
Exact Mass463.03
IUPAC Name1,1,2,2-tetrafluoro-6-(1,1,1-trifluoro-3-methoxy-3-oxo-2-prop-2-enoyloxypropan-2-yl)oxyhexane-1-sulfonate
SMILESC=CC(=O)OC(OCCCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C(=O)OC)C(F)(F)F
InChIInChI=1S/C13H15F7O8S/c1-3-8(21)28-11(9(22)26-2,12(16,17)18)27-7-5-4-6-10(14,15)13(19,20)29(23,24)25/h3H,1,4-7H2,2H3,(H,23,24,25)/p-1
InChIKeyDMFJQEQLHZKWBV-UHFFFAOYSA-M
XLogP2.11
TPSA119.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.30
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-(3-ethoxy-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl)oxy-1,1,2,2-tetrafluoropentane-1-sulfonate
CID 140614440
1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-3-methoxy-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxyhexane-1-sulfonate
CID 140613983
1,1,2,2-tetrafluoro-6-(1,1,1-trifluoro-3-oxo-3-phenoxy-2-prop-2-enoyloxypropan-2-yl)oxyhexane-1-sulfonate
CID 140614486
1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-3-oxo-3-(2-oxopropoxy)-2-prop-2-enoyloxypropan-2-yl]oxybutane-1-sulfonate
CID 140614740
6-(3-ethoxy-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl)oxy-1,1,2,2-tetrafluorohexane-1-sulfonic acid
CID 140614582
6-(2-acetyloxy-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl)oxy-1,1,2,2-tetrafluorohexane-1-sulfonate
CID 176875312
4-[3-(dipropylamino)-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 140614459
1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-propoxypropan-2-yl]oxyhexane-1-sulfonate
CID 140614621
6-[3-(ethenylamino)-1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate
CID 140614413
6-[1-carboxy-2,2,2-trifluoro-1-(2-methylprop-2-enoyloxy)ethoxy]-1,1,2,2-tetrafluorohexane-1-sulfonate
CID 140614654
1,1,2,2-tetrafluoro-5-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl]oxypentane-1-sulfonate
CID 140613982
6-[3-(dimethylamino)-1,1,1-trifluoro-3-oxo-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate
CID 140614286

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-6-(1,1,1-trifluoro-3-methoxy-3-oxo-2-prop-2-enoyloxypropan-2-yl)oxyhexane-1-sulfonate?
The IUPAC name of 1,1,2,2-tetrafluoro-6-(1,1,1-trifluoro-3-methoxy-3-oxo-2-prop-2-enoyloxypropan-2-yl)oxyhexane-1-sulfonate (CID 140613951) is 1,1,2,2-tetrafluoro-6-(1,1,1-trifluoro-3-methoxy-3-oxo-2-prop-2-enoyloxypropan-2-yl)oxyhexane-1-sulfonate.
What is the SMILES notation for 1,1,2,2-tetrafluoro-6-(1,1,1-trifluoro-3-methoxy-3-oxo-2-prop-2-enoyloxypropan-2-yl)oxyhexane-1-sulfonate?
The canonical SMILES for 1,1,2,2-tetrafluoro-6-(1,1,1-trifluoro-3-methoxy-3-oxo-2-prop-2-enoyloxypropan-2-yl)oxyhexane-1-sulfonate is C=CC(=O)OC(OCCCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C(=O)OC)C(F)(F)F.
What is the InChIKey of 1,1,2,2-tetrafluoro-6-(1,1,1-trifluoro-3-methoxy-3-oxo-2-prop-2-enoyloxypropan-2-yl)oxyhexane-1-sulfonate?
The InChIKey is DMFJQEQLHZKWBV-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H15F7O8S/c1-3-8(21)28-11(9(22)26-2,12(16,17)18)27-7-5-4-6-10(14,15)13(19,20)29(23,24)25/h3H,1,4-7H2,2H3,(H,23,24,25)/p-1.
What are the key properties of 1,1,2,2-tetrafluoro-6-(1,1,1-trifluoro-3-methoxy-3-oxo-2-prop-2-enoyloxypropan-2-yl)oxyhexane-1-sulfonate?
1,1,2,2-tetrafluoro-6-(1,1,1-trifluoro-3-methoxy-3-oxo-2-prop-2-enoyloxypropan-2-yl)oxyhexane-1-sulfonate has a molecular weight of 463.30 g/mol, XLogP of 2.11, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-6-(1,1,1-trifluoro-3-methoxy-3-oxo-2-prop-2-enoyloxypropan-2-yl)oxyhexane-1-sulfonate is sourced from PubChem (CID 140613951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).