[3,3,4,4,5,5,6,6-octafluoro-8-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanyl]octyl] 2,2-dimethylpropanoate

C33H35F11O3S — CID 146390896

IUPAC[3,3,4,4,5,5,6,6-octafluoro-8-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanyl]octyl] 2,2-dimethylpropanoate
SMILESCCCCCc1ccc(-c2cc3ccc(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOC(=O)C(C)(C)C)cc3o2)c(C(F)(F)F)c1
InChIInChI=1S/C33H35F11O3S/c1-5-6-7-8-20-9-12-23(24(17-20)31(38,39)40)26-18-21-10-11-22(19-25(21)47-26)48-16-14-30(36,37)33(43,44)32(41,42)29(34,35)13-15-46-27(45)28(2,3)4/h9-12,17-19H,5-8,13-16H2,1-4H3
InChIKeyXBUOMSKNONWVGJ-UHFFFAOYSA-N
MW720.69 g/mol
LogP11.85
Rot. Bonds15

About [3,3,4,4,5,5,6,6-octafluoro-8-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanyl]octyl] 2,2-dimethylpropanoate

[3,3,4,4,5,5,6,6-octafluoro-8-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanyl]octyl] 2,2-dimethylpropanoate (PubChem CID 146390896) has the molecular formula C33H35F11O3S and a molecular weight of 720.69 g/mol. Its IUPAC name is [3,3,4,4,5,5,6,6-octafluoro-8-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanyl]octyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3,3,4,4,5,5,6,6-octafluoro-8-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanyl]octyl] 2,2-dimethylpropanoate
PubChem CID146390896
Molecular FormulaC33H35F11O3S
Molecular Weight720.69 g/mol
Exact Mass720.21
IUPAC Name[3,3,4,4,5,5,6,6-octafluoro-8-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanyl]octyl] 2,2-dimethylpropanoate
SMILESCCCCCc1ccc(-c2cc3ccc(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOC(=O)C(C)(C)C)cc3o2)c(C(F)(F)F)c1
InChIInChI=1S/C33H35F11O3S/c1-5-6-7-8-20-9-12-23(24(17-20)31(38,39)40)26-18-21-10-11-22(19-25(21)47-26)48-16-14-30(36,37)33(43,44)32(41,42)29(34,35)13-15-46-27(45)28(2,3)4/h9-12,17-19H,5-8,13-16H2,1-4H3
InChIKeyXBUOMSKNONWVGJ-UHFFFAOYSA-N
XLogP11.85
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.69
LogP ≤ 511.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3,3,4,4,5,5,6,6-octafluoro-8-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanyl]octyl] 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3,3,4,4,5,5,6,6-octafluoro-8-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanyl]octyl] 2,2-dimethylpropanoate?
The IUPAC name of [3,3,4,4,5,5,6,6-octafluoro-8-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanyl]octyl] 2,2-dimethylpropanoate (CID 146390896) is [3,3,4,4,5,5,6,6-octafluoro-8-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanyl]octyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [3,3,4,4,5,5,6,6-octafluoro-8-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanyl]octyl] 2,2-dimethylpropanoate?
The canonical SMILES for [3,3,4,4,5,5,6,6-octafluoro-8-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanyl]octyl] 2,2-dimethylpropanoate is CCCCCc1ccc(-c2cc3ccc(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOC(=O)C(C)(C)C)cc3o2)c(C(F)(F)F)c1.
What is the InChIKey of [3,3,4,4,5,5,6,6-octafluoro-8-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanyl]octyl] 2,2-dimethylpropanoate?
The InChIKey is XBUOMSKNONWVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F11O3S/c1-5-6-7-8-20-9-12-23(24(17-20)31(38,39)40)26-18-21-10-11-22(19-25(21)47-26)48-16-14-30(36,37)33(43,44)32(41,42)29(34,35)13-15-46-27(45)28(2,3)4/h9-12,17-19H,5-8,13-16H2,1-4H3.
What are the key properties of [3,3,4,4,5,5,6,6-octafluoro-8-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanyl]octyl] 2,2-dimethylpropanoate?
[3,3,4,4,5,5,6,6-octafluoro-8-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanyl]octyl] 2,2-dimethylpropanoate has a molecular weight of 720.69 g/mol, XLogP of 11.85, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3,4,4,5,5,6,6-octafluoro-8-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanyl]octyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 146390896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).