3,3,4,4,5,5,6,6-octafluoro-8-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]sulfanyl]octan-1-ol

C28H27F11O3S — CID 135305505

IUPAC3,3,4,4,5,5,6,6-octafluoro-8-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]sulfanyl]octan-1-ol
SMILESCCCCCc1ccc(-c2cc3ccc(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCO)cc3o2)c(OC(F)(F)F)c1
InChIInChI=1S/C28H27F11O3S/c1-2-3-4-5-17-6-9-20(23(14-17)42-28(37,38)39)22-15-18-7-8-19(16-21(18)41-22)43-13-11-25(31,32)27(35,36)26(33,34)24(29,30)10-12-40/h6-9,14-16,40H,2-5,10-13H2,1H3
InChIKeyKRRZGDVYMTWLCG-UHFFFAOYSA-N
MW652.57 g/mol
LogP10.14
Rot. Bonds15

About 3,3,4,4,5,5,6,6-octafluoro-8-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]sulfanyl]octan-1-ol

3,3,4,4,5,5,6,6-octafluoro-8-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]sulfanyl]octan-1-ol (PubChem CID 135305505) has the molecular formula C28H27F11O3S and a molecular weight of 652.57 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6-octafluoro-8-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]sulfanyl]octan-1-ol.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6-octafluoro-8-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]sulfanyl]octan-1-ol
PubChem CID135305505
Molecular FormulaC28H27F11O3S
Molecular Weight652.57 g/mol
Exact Mass652.15
IUPAC Name3,3,4,4,5,5,6,6-octafluoro-8-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]sulfanyl]octan-1-ol
SMILESCCCCCc1ccc(-c2cc3ccc(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCO)cc3o2)c(OC(F)(F)F)c1
InChIInChI=1S/C28H27F11O3S/c1-2-3-4-5-17-6-9-20(23(14-17)42-28(37,38)39)22-15-18-7-8-19(16-21(18)41-22)43-13-11-25(31,32)27(35,36)26(33,34)24(29,30)10-12-40/h6-9,14-16,40H,2-5,10-13H2,1H3
InChIKeyKRRZGDVYMTWLCG-UHFFFAOYSA-N
XLogP10.14
TPSA42.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.57
LogP ≤ 510.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]sulfanyl]octan-1-ol?
The IUPAC name of 3,3,4,4,5,5,6,6-octafluoro-8-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]sulfanyl]octan-1-ol (CID 135305505) is 3,3,4,4,5,5,6,6-octafluoro-8-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]sulfanyl]octan-1-ol.
What is the SMILES notation for 3,3,4,4,5,5,6,6-octafluoro-8-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]sulfanyl]octan-1-ol?
The canonical SMILES for 3,3,4,4,5,5,6,6-octafluoro-8-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]sulfanyl]octan-1-ol is CCCCCc1ccc(-c2cc3ccc(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCO)cc3o2)c(OC(F)(F)F)c1.
What is the InChIKey of 3,3,4,4,5,5,6,6-octafluoro-8-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]sulfanyl]octan-1-ol?
The InChIKey is KRRZGDVYMTWLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F11O3S/c1-2-3-4-5-17-6-9-20(23(14-17)42-28(37,38)39)22-15-18-7-8-19(16-21(18)41-22)43-13-11-25(31,32)27(35,36)26(33,34)24(29,30)10-12-40/h6-9,14-16,40H,2-5,10-13H2,1H3.
What are the key properties of 3,3,4,4,5,5,6,6-octafluoro-8-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]sulfanyl]octan-1-ol?
3,3,4,4,5,5,6,6-octafluoro-8-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]sulfanyl]octan-1-ol has a molecular weight of 652.57 g/mol, XLogP of 10.14, 15 rotatable bonds, 1 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-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]sulfanyl]octan-1-ol is sourced from PubChem (CID 135305505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).