16-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene

C19H11F9S — CID 45155814

IUPAC16-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1SC2c3ccccc3C1c1ccccc12
InChIInChI=1S/C19H11F9S/c20-16(21,17(22,23)18(24,25)19(26,27)28)15-13-9-5-1-3-7-11(9)14(29-15)12-8-4-2-6-10(12)13/h1-8,13-15H
InChIKeyQJNFXQRNAOKHEU-UHFFFAOYSA-N
MW442.35 g/mol
LogP6.80
Rot. Bonds3

About 16-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene

16-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene (PubChem CID 45155814) has the molecular formula C19H11F9S and a molecular weight of 442.35 g/mol. Its IUPAC name is 16-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene.

Molecular Properties

Compound Name16-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene
PubChem CID45155814
Molecular FormulaC19H11F9S
Molecular Weight442.35 g/mol
Exact Mass442.04
IUPAC Name16-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1SC2c3ccccc3C1c1ccccc12
InChIInChI=1S/C19H11F9S/c20-16(21,17(22,23)18(24,25)19(26,27)28)15-13-9-5-1-3-7-11(9)14(29-15)12-8-4-2-6-10(12)13/h1-8,13-15H
InChIKeyQJNFXQRNAOKHEU-UHFFFAOYSA-N
XLogP6.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.35
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 16-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene?
The IUPAC name of 16-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene (CID 45155814) is 16-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene.
What is the SMILES notation for 16-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene?
The canonical SMILES for 16-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C1SC2c3ccccc3C1c1ccccc12.
What is the InChIKey of 16-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene?
The InChIKey is QJNFXQRNAOKHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F9S/c20-16(21,17(22,23)18(24,25)19(26,27)28)15-13-9-5-1-3-7-11(9)14(29-15)12-8-4-2-6-10(12)13/h1-8,13-15H.
What are the key properties of 16-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene?
16-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene has a molecular weight of 442.35 g/mol, XLogP of 6.80, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene is sourced from PubChem (CID 45155814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).