1,1-difluoro-3-[1,1,1-trifluoro-3-oxo-3-propan-2-yloxy-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypropane-1-sulfonate

C13H13F8O8S- — CID 140614483

IUPAC1,1-difluoro-3-[1,1,1-trifluoro-3-oxo-3-propan-2-yloxy-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypropane-1-sulfonate
SMILESC=C(C(=O)OC(OCCC(F)(F)S(=O)(=O)[O-])(C(=O)OC(C)C)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H14F8O8S/c1-6(2)28-9(23)11(13(19,20)21,29-8(22)7(3)12(16,17)18)27-5-4-10(14,15)30(24,25)26/h6H,3-5H2,1-2H3,(H,24,25,26)/p-1
InChIKeyDZUMISDKTOCTGS-UHFFFAOYSA-M
MW481.29 g/mol
LogP2.40
Rot. Bonds9

About 1,1-difluoro-3-[1,1,1-trifluoro-3-oxo-3-propan-2-yloxy-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypropane-1-sulfonate

1,1-difluoro-3-[1,1,1-trifluoro-3-oxo-3-propan-2-yloxy-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypropane-1-sulfonate (PubChem CID 140614483) has the molecular formula C13H13F8O8S- and a molecular weight of 481.29 g/mol. Its IUPAC name is 1,1-difluoro-3-[1,1,1-trifluoro-3-oxo-3-propan-2-yloxy-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypropane-1-sulfonate.

Molecular Properties

Compound Name1,1-difluoro-3-[1,1,1-trifluoro-3-oxo-3-propan-2-yloxy-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypropane-1-sulfonate
PubChem CID140614483
Molecular FormulaC13H13F8O8S-
Molecular Weight481.29 g/mol
Exact Mass481.02
IUPAC Name1,1-difluoro-3-[1,1,1-trifluoro-3-oxo-3-propan-2-yloxy-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypropane-1-sulfonate
SMILESC=C(C(=O)OC(OCCC(F)(F)S(=O)(=O)[O-])(C(=O)OC(C)C)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H14F8O8S/c1-6(2)28-9(23)11(13(19,20)21,29-8(22)7(3)12(16,17)18)27-5-4-10(14,15)30(24,25)26/h6H,3-5H2,1-2H3,(H,24,25,26)/p-1
InChIKeyDZUMISDKTOCTGS-UHFFFAOYSA-M
XLogP2.40
TPSA119.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.29
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-3-[1,1,1-trifluoro-3-oxo-3-propan-2-yloxy-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypropane-1-sulfonate?
The IUPAC name of 1,1-difluoro-3-[1,1,1-trifluoro-3-oxo-3-propan-2-yloxy-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypropane-1-sulfonate (CID 140614483) is 1,1-difluoro-3-[1,1,1-trifluoro-3-oxo-3-propan-2-yloxy-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypropane-1-sulfonate.
What is the SMILES notation for 1,1-difluoro-3-[1,1,1-trifluoro-3-oxo-3-propan-2-yloxy-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypropane-1-sulfonate?
The canonical SMILES for 1,1-difluoro-3-[1,1,1-trifluoro-3-oxo-3-propan-2-yloxy-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypropane-1-sulfonate is C=C(C(=O)OC(OCCC(F)(F)S(=O)(=O)[O-])(C(=O)OC(C)C)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1-difluoro-3-[1,1,1-trifluoro-3-oxo-3-propan-2-yloxy-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypropane-1-sulfonate?
The InChIKey is DZUMISDKTOCTGS-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H14F8O8S/c1-6(2)28-9(23)11(13(19,20)21,29-8(22)7(3)12(16,17)18)27-5-4-10(14,15)30(24,25)26/h6H,3-5H2,1-2H3,(H,24,25,26)/p-1.
What are the key properties of 1,1-difluoro-3-[1,1,1-trifluoro-3-oxo-3-propan-2-yloxy-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypropane-1-sulfonate?
1,1-difluoro-3-[1,1,1-trifluoro-3-oxo-3-propan-2-yloxy-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypropane-1-sulfonate has a molecular weight of 481.29 g/mol, XLogP of 2.40, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-3-[1,1,1-trifluoro-3-oxo-3-propan-2-yloxy-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypropane-1-sulfonate is sourced from PubChem (CID 140614483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).