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

C18H16F7O8S- — CID 140614486

IUPAC1,1,2,2-tetrafluoro-6-(1,1,1-trifluoro-3-oxo-3-phenoxy-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)Oc1ccccc1)C(F)(F)F
InChIInChI=1S/C18H17F7O8S/c1-2-13(26)33-16(17(21,22)23,14(27)32-12-8-4-3-5-9-12)31-11-7-6-10-15(19,20)18(24,25)34(28,29)30/h2-5,8-9H,1,6-7,10-11H2,(H,28,29,30)/p-1
InChIKeyIKZVYFJLGBHTMM-UHFFFAOYSA-M
MW525.37 g/mol
LogP3.54
Rot. Bonds12

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

1,1,2,2-tetrafluoro-6-(1,1,1-trifluoro-3-oxo-3-phenoxy-2-prop-2-enoyloxypropan-2-yl)oxyhexane-1-sulfonate (PubChem CID 140614486) has the molecular formula C18H16F7O8S- and a molecular weight of 525.37 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-6-(1,1,1-trifluoro-3-oxo-3-phenoxy-2-prop-2-enoyloxypropan-2-yl)oxyhexane-1-sulfonate.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-6-(1,1,1-trifluoro-3-oxo-3-phenoxy-2-prop-2-enoyloxypropan-2-yl)oxyhexane-1-sulfonate
PubChem CID140614486
Molecular FormulaC18H16F7O8S-
Molecular Weight525.37 g/mol
Exact Mass525.05
IUPAC Name1,1,2,2-tetrafluoro-6-(1,1,1-trifluoro-3-oxo-3-phenoxy-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)Oc1ccccc1)C(F)(F)F
InChIInChI=1S/C18H17F7O8S/c1-2-13(26)33-16(17(21,22)23,14(27)32-12-8-4-3-5-9-12)31-11-7-6-10-15(19,20)18(24,25)34(28,29)30/h2-5,8-9H,1,6-7,10-11H2,(H,28,29,30)/p-1
InChIKeyIKZVYFJLGBHTMM-UHFFFAOYSA-M
XLogP3.54
TPSA119.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.37
LogP ≤ 53.54
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': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-6-(1,1,1-trifluoro-3-oxo-3-phenoxy-2-prop-2-enoyloxypropan-2-yl)oxyhexane-1-sulfonate?
The IUPAC name of 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) is 1,1,2,2-tetrafluoro-6-(1,1,1-trifluoro-3-oxo-3-phenoxy-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-oxo-3-phenoxy-2-prop-2-enoyloxypropan-2-yl)oxyhexane-1-sulfonate?
The canonical SMILES for 1,1,2,2-tetrafluoro-6-(1,1,1-trifluoro-3-oxo-3-phenoxy-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)Oc1ccccc1)C(F)(F)F.
What is the InChIKey of 1,1,2,2-tetrafluoro-6-(1,1,1-trifluoro-3-oxo-3-phenoxy-2-prop-2-enoyloxypropan-2-yl)oxyhexane-1-sulfonate?
The InChIKey is IKZVYFJLGBHTMM-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H17F7O8S/c1-2-13(26)33-16(17(21,22)23,14(27)32-12-8-4-3-5-9-12)31-11-7-6-10-15(19,20)18(24,25)34(28,29)30/h2-5,8-9H,1,6-7,10-11H2,(H,28,29,30)/p-1.
What are the key properties of 1,1,2,2-tetrafluoro-6-(1,1,1-trifluoro-3-oxo-3-phenoxy-2-prop-2-enoyloxypropan-2-yl)oxyhexane-1-sulfonate?
1,1,2,2-tetrafluoro-6-(1,1,1-trifluoro-3-oxo-3-phenoxy-2-prop-2-enoyloxypropan-2-yl)oxyhexane-1-sulfonate has a molecular weight of 525.37 g/mol, XLogP of 3.54, 12 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-oxo-3-phenoxy-2-prop-2-enoyloxypropan-2-yl)oxyhexane-1-sulfonate is sourced from PubChem (CID 140614486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).