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

C17H10F6S — CID 134920472

IUPAC16-fluoro-16-(1,1,2,2,2-pentafluoroethyl)-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene
SMILESFC(F)(F)C(F)(F)C1(F)SC2c3ccccc3C1c1ccccc12
InChIInChI=1S/C17H10F6S/c18-15(16(19,20)17(21,22)23)13-9-5-1-3-7-11(9)14(24-15)12-8-4-2-6-10(12)13/h1-8,13-14H
InChIKeyVJGPGGLEAFTCOU-UHFFFAOYSA-N
MW360.32 g/mol
LogP5.83
Rot. Bonds1

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

16-fluoro-16-(1,1,2,2,2-pentafluoroethyl)-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene (PubChem CID 134920472) has the molecular formula C17H10F6S and a molecular weight of 360.32 g/mol. Its IUPAC name is 16-fluoro-16-(1,1,2,2,2-pentafluoroethyl)-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene.

Molecular Properties

Compound Name16-fluoro-16-(1,1,2,2,2-pentafluoroethyl)-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene
PubChem CID134920472
Molecular FormulaC17H10F6S
Molecular Weight360.32 g/mol
Exact Mass360.04
IUPAC Name16-fluoro-16-(1,1,2,2,2-pentafluoroethyl)-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene
SMILESFC(F)(F)C(F)(F)C1(F)SC2c3ccccc3C1c1ccccc12
InChIInChI=1S/C17H10F6S/c18-15(16(19,20)17(21,22)23)13-9-5-1-3-7-11(9)14(24-15)12-8-4-2-6-10(12)13/h1-8,13-14H
InChIKeyVJGPGGLEAFTCOU-UHFFFAOYSA-N
XLogP5.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.32
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 16-fluoro-16-(1,1,2,2,2-pentafluoroethyl)-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-fluoro-16-(1,1,2,2,2-pentafluoroethyl)-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene?
The IUPAC name of 16-fluoro-16-(1,1,2,2,2-pentafluoroethyl)-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene (CID 134920472) is 16-fluoro-16-(1,1,2,2,2-pentafluoroethyl)-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene.
What is the SMILES notation for 16-fluoro-16-(1,1,2,2,2-pentafluoroethyl)-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene?
The canonical SMILES for 16-fluoro-16-(1,1,2,2,2-pentafluoroethyl)-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene is FC(F)(F)C(F)(F)C1(F)SC2c3ccccc3C1c1ccccc12.
What is the InChIKey of 16-fluoro-16-(1,1,2,2,2-pentafluoroethyl)-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene?
The InChIKey is VJGPGGLEAFTCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F6S/c18-15(16(19,20)17(21,22)23)13-9-5-1-3-7-11(9)14(24-15)12-8-4-2-6-10(12)13/h1-8,13-14H.
What are the key properties of 16-fluoro-16-(1,1,2,2,2-pentafluoroethyl)-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene?
16-fluoro-16-(1,1,2,2,2-pentafluoroethyl)-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene has a molecular weight of 360.32 g/mol, XLogP of 5.83, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 16-fluoro-16-(1,1,2,2,2-pentafluoroethyl)-15-thiatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene is sourced from PubChem (CID 134920472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).