[2,2,3,3,4,4-hexafluoro-5-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]pentyl] prop-2-enoate

C21H15F6NO3S — CID 146391353

IUPAC[2,2,3,3,4,4-hexafluoro-5-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]pentyl] prop-2-enoate
SMILESC=CC(=O)OCC(F)(F)C(F)(F)C(F)(F)CSc1ccc2cc(-c3cccnc3)oc2c1
InChIInChI=1S/C21H15F6NO3S/c1-2-18(29)30-11-19(22,23)21(26,27)20(24,25)12-32-15-6-5-13-8-16(31-17(13)9-15)14-4-3-7-28-10-14/h2-10H,1,11-12H2
InChIKeyBIRGTOZJGJTLLP-UHFFFAOYSA-N
MW475.41 g/mol
LogP6.22
Rot. Bonds9

About [2,2,3,3,4,4-hexafluoro-5-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]pentyl] prop-2-enoate

[2,2,3,3,4,4-hexafluoro-5-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]pentyl] prop-2-enoate (PubChem CID 146391353) has the molecular formula C21H15F6NO3S and a molecular weight of 475.41 g/mol. Its IUPAC name is [2,2,3,3,4,4-hexafluoro-5-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]pentyl] prop-2-enoate.

Molecular Properties

Compound Name[2,2,3,3,4,4-hexafluoro-5-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]pentyl] prop-2-enoate
PubChem CID146391353
Molecular FormulaC21H15F6NO3S
Molecular Weight475.41 g/mol
Exact Mass475.07
IUPAC Name[2,2,3,3,4,4-hexafluoro-5-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]pentyl] prop-2-enoate
SMILESC=CC(=O)OCC(F)(F)C(F)(F)C(F)(F)CSc1ccc2cc(-c3cccnc3)oc2c1
InChIInChI=1S/C21H15F6NO3S/c1-2-18(29)30-11-19(22,23)21(26,27)20(24,25)12-32-15-6-5-13-8-16(31-17(13)9-15)14-4-3-7-28-10-14/h2-10H,1,11-12H2
InChIKeyBIRGTOZJGJTLLP-UHFFFAOYSA-N
XLogP6.22
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.41
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,2,3,3,4,4-hexafluoro-5-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]pentyl] prop-2-enoate?
The IUPAC name of [2,2,3,3,4,4-hexafluoro-5-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]pentyl] prop-2-enoate (CID 146391353) is [2,2,3,3,4,4-hexafluoro-5-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]pentyl] prop-2-enoate.
What is the SMILES notation for [2,2,3,3,4,4-hexafluoro-5-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]pentyl] prop-2-enoate?
The canonical SMILES for [2,2,3,3,4,4-hexafluoro-5-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]pentyl] prop-2-enoate is C=CC(=O)OCC(F)(F)C(F)(F)C(F)(F)CSc1ccc2cc(-c3cccnc3)oc2c1.
What is the InChIKey of [2,2,3,3,4,4-hexafluoro-5-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]pentyl] prop-2-enoate?
The InChIKey is BIRGTOZJGJTLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F6NO3S/c1-2-18(29)30-11-19(22,23)21(26,27)20(24,25)12-32-15-6-5-13-8-16(31-17(13)9-15)14-4-3-7-28-10-14/h2-10H,1,11-12H2.
What are the key properties of [2,2,3,3,4,4-hexafluoro-5-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]pentyl] prop-2-enoate?
[2,2,3,3,4,4-hexafluoro-5-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]pentyl] prop-2-enoate has a molecular weight of 475.41 g/mol, XLogP of 6.22, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,3,3,4,4-hexafluoro-5-[(2-pyridin-3-yl-1-benzofuran-6-yl)sulfanyl]pentyl] prop-2-enoate is sourced from PubChem (CID 146391353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).