(4-fluorophenyl) (E)-4,4,5,5,6,6,7,7,7-nonafluoro-2-thiophen-3-ylhept-2-enoate

C17H8F10O2S — CID 162418786

IUPAC(4-fluorophenyl) (E)-4,4,5,5,6,6,7,7,7-nonafluoro-2-thiophen-3-ylhept-2-enoate
SMILESO=C(Oc1ccc(F)cc1)/C(=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccsc1
InChIInChI=1S/C17H8F10O2S/c18-10-1-3-11(4-2-10)29-13(28)12(9-5-6-30-8-9)7-14(19,20)15(21,22)16(23,24)17(25,26)27/h1-8H/b12-7+
InChIKeyRQWZTBMSARYTHA-KPKJPENVSA-N
MW466.30 g/mol
LogP6.34
Rot. Bonds6

About (4-fluorophenyl) (E)-4,4,5,5,6,6,7,7,7-nonafluoro-2-thiophen-3-ylhept-2-enoate

(4-fluorophenyl) (E)-4,4,5,5,6,6,7,7,7-nonafluoro-2-thiophen-3-ylhept-2-enoate (PubChem CID 162418786) has the molecular formula C17H8F10O2S and a molecular weight of 466.30 g/mol. Its IUPAC name is (4-fluorophenyl) (E)-4,4,5,5,6,6,7,7,7-nonafluoro-2-thiophen-3-ylhept-2-enoate.

Molecular Properties

Compound Name(4-fluorophenyl) (E)-4,4,5,5,6,6,7,7,7-nonafluoro-2-thiophen-3-ylhept-2-enoate
PubChem CID162418786
Molecular FormulaC17H8F10O2S
Molecular Weight466.30 g/mol
Exact Mass466.01
IUPAC Name(4-fluorophenyl) (E)-4,4,5,5,6,6,7,7,7-nonafluoro-2-thiophen-3-ylhept-2-enoate
SMILESO=C(Oc1ccc(F)cc1)/C(=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccsc1
InChIInChI=1S/C17H8F10O2S/c18-10-1-3-11(4-2-10)29-13(28)12(9-5-6-30-8-9)7-14(19,20)15(21,22)16(23,24)17(25,26)27/h1-8H/b12-7+
InChIKeyRQWZTBMSARYTHA-KPKJPENVSA-N
XLogP6.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.30
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 (4-fluorophenyl) (E)-4,4,5,5,6,6,7,7,7-nonafluoro-2-thiophen-3-ylhept-2-enoate?
The IUPAC name of (4-fluorophenyl) (E)-4,4,5,5,6,6,7,7,7-nonafluoro-2-thiophen-3-ylhept-2-enoate (CID 162418786) is (4-fluorophenyl) (E)-4,4,5,5,6,6,7,7,7-nonafluoro-2-thiophen-3-ylhept-2-enoate.
What is the SMILES notation for (4-fluorophenyl) (E)-4,4,5,5,6,6,7,7,7-nonafluoro-2-thiophen-3-ylhept-2-enoate?
The canonical SMILES for (4-fluorophenyl) (E)-4,4,5,5,6,6,7,7,7-nonafluoro-2-thiophen-3-ylhept-2-enoate is O=C(Oc1ccc(F)cc1)/C(=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccsc1.
What is the InChIKey of (4-fluorophenyl) (E)-4,4,5,5,6,6,7,7,7-nonafluoro-2-thiophen-3-ylhept-2-enoate?
The InChIKey is RQWZTBMSARYTHA-KPKJPENVSA-N. The full InChI is InChI=1S/C17H8F10O2S/c18-10-1-3-11(4-2-10)29-13(28)12(9-5-6-30-8-9)7-14(19,20)15(21,22)16(23,24)17(25,26)27/h1-8H/b12-7+.
What are the key properties of (4-fluorophenyl) (E)-4,4,5,5,6,6,7,7,7-nonafluoro-2-thiophen-3-ylhept-2-enoate?
(4-fluorophenyl) (E)-4,4,5,5,6,6,7,7,7-nonafluoro-2-thiophen-3-ylhept-2-enoate has a molecular weight of 466.30 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) (E)-4,4,5,5,6,6,7,7,7-nonafluoro-2-thiophen-3-ylhept-2-enoate is sourced from PubChem (CID 162418786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).