4,4,5,5,6,6,7,7-octafluoro-3H-dibenzothiophene

C12H6F8S — CID 169082627

IUPAC4,4,5,5,6,6,7,7-octafluoro-3H-dibenzothiophene
SMILESFC1(F)CC=CC2=C1S(F)(F)C1=C2C=CC(F)(F)C1(F)F
InChIInChI=1S/C12H6F8S/c13-10(14)4-1-2-6-7-3-5-11(15,16)12(17,18)9(7)21(19,20)8(6)10/h1-3,5H,4H2
InChIKeyYAJFKEHJVZMNLI-UHFFFAOYSA-N
MW334.23 g/mol
LogP5.52
Rot. Bonds

About 4,4,5,5,6,6,7,7-octafluoro-3H-dibenzothiophene

4,4,5,5,6,6,7,7-octafluoro-3H-dibenzothiophene (PubChem CID 169082627) has the molecular formula C12H6F8S and a molecular weight of 334.23 g/mol. Its IUPAC name is 4,4,5,5,6,6,7,7-octafluoro-3H-dibenzothiophene.

Molecular Properties

Compound Name4,4,5,5,6,6,7,7-octafluoro-3H-dibenzothiophene
PubChem CID169082627
Molecular FormulaC12H6F8S
Molecular Weight334.23 g/mol
Exact Mass334.01
IUPAC Name4,4,5,5,6,6,7,7-octafluoro-3H-dibenzothiophene
SMILESFC1(F)CC=CC2=C1S(F)(F)C1=C2C=CC(F)(F)C1(F)F
InChIInChI=1S/C12H6F8S/c13-10(14)4-1-2-6-7-3-5-11(15,16)12(17,18)9(7)21(19,20)8(6)10/h1-3,5H,4H2
InChIKeyYAJFKEHJVZMNLI-UHFFFAOYSA-N
XLogP5.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.23
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-(Trifluoromethyl)-5,6-dihydro-1-benzothiophene
CID 152325903
5-(Trifluoromethyl)-1,7-dihydrodibenzothiophen-5-ium;tetrafluoroborate
CID 163342339
5-(Trifluoromethyl)-1,7-dihydrodibenzothiophen-5-ium
CID 163342340

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6,6,7,7-octafluoro-3H-dibenzothiophene?
The IUPAC name of 4,4,5,5,6,6,7,7-octafluoro-3H-dibenzothiophene (CID 169082627) is 4,4,5,5,6,6,7,7-octafluoro-3H-dibenzothiophene.
What is the SMILES notation for 4,4,5,5,6,6,7,7-octafluoro-3H-dibenzothiophene?
The canonical SMILES for 4,4,5,5,6,6,7,7-octafluoro-3H-dibenzothiophene is FC1(F)CC=CC2=C1S(F)(F)C1=C2C=CC(F)(F)C1(F)F.
What is the InChIKey of 4,4,5,5,6,6,7,7-octafluoro-3H-dibenzothiophene?
The InChIKey is YAJFKEHJVZMNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F8S/c13-10(14)4-1-2-6-7-3-5-11(15,16)12(17,18)9(7)21(19,20)8(6)10/h1-3,5H,4H2.
What are the key properties of 4,4,5,5,6,6,7,7-octafluoro-3H-dibenzothiophene?
4,4,5,5,6,6,7,7-octafluoro-3H-dibenzothiophene has a molecular weight of 334.23 g/mol, XLogP of 5.52, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6,7,7-octafluoro-3H-dibenzothiophene is sourced from PubChem (CID 169082627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).