1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-3-oxo-3-phenylmethoxy-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxybutane-1-sulfonate

C18H13F10O8S- — CID 140614179

IUPAC1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-3-oxo-3-phenylmethoxy-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxybutane-1-sulfonate
SMILESC=C(C(=O)OC(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C(=O)OCc1ccccc1)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H14F10O8S/c1-10(16(21,22)23)12(29)36-15(17(24,25)26,13(30)34-9-11-5-3-2-4-6-11)35-8-7-14(19,20)18(27,28)37(31,32)33/h2-6H,1,7-9H2,(H,31,32,33)/p-1
InChIKeyFUAJZZHRTIIWLZ-UHFFFAOYSA-M
MW579.34 g/mol
LogP3.83
Rot. Bonds11

About 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-3-oxo-3-phenylmethoxy-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxybutane-1-sulfonate

1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-3-oxo-3-phenylmethoxy-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxybutane-1-sulfonate (PubChem CID 140614179) has the molecular formula C18H13F10O8S- and a molecular weight of 579.34 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-3-oxo-3-phenylmethoxy-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxybutane-1-sulfonate.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-3-oxo-3-phenylmethoxy-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxybutane-1-sulfonate
PubChem CID140614179
Molecular FormulaC18H13F10O8S-
Molecular Weight579.34 g/mol
Exact Mass579.02
IUPAC Name1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-3-oxo-3-phenylmethoxy-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxybutane-1-sulfonate
SMILESC=C(C(=O)OC(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C(=O)OCc1ccccc1)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H14F10O8S/c1-10(16(21,22)23)12(29)36-15(17(24,25)26,13(30)34-9-11-5-3-2-4-6-11)35-8-7-14(19,20)18(27,28)37(31,32)33/h2-6H,1,7-9H2,(H,31,32,33)/p-1
InChIKeyFUAJZZHRTIIWLZ-UHFFFAOYSA-M
XLogP3.83
TPSA119.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.34
LogP ≤ 53.83
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': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-3-oxo-3-phenylmethoxy-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxybutane-1-sulfonate?
The IUPAC name of 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-3-oxo-3-phenylmethoxy-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxybutane-1-sulfonate (CID 140614179) is 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-3-oxo-3-phenylmethoxy-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxybutane-1-sulfonate.
What is the SMILES notation for 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-3-oxo-3-phenylmethoxy-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxybutane-1-sulfonate?
The canonical SMILES for 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-3-oxo-3-phenylmethoxy-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxybutane-1-sulfonate is C=C(C(=O)OC(OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])(C(=O)OCc1ccccc1)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-3-oxo-3-phenylmethoxy-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxybutane-1-sulfonate?
The InChIKey is FUAJZZHRTIIWLZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H14F10O8S/c1-10(16(21,22)23)12(29)36-15(17(24,25)26,13(30)34-9-11-5-3-2-4-6-11)35-8-7-14(19,20)18(27,28)37(31,32)33/h2-6H,1,7-9H2,(H,31,32,33)/p-1.
What are the key properties of 1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-3-oxo-3-phenylmethoxy-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxybutane-1-sulfonate?
1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-3-oxo-3-phenylmethoxy-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxybutane-1-sulfonate has a molecular weight of 579.34 g/mol, XLogP of 3.83, 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-4-[1,1,1-trifluoro-3-oxo-3-phenylmethoxy-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxybutane-1-sulfonate is sourced from PubChem (CID 140614179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).