8,8,9,9,10,10-hexafluoro-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,11,13-pentaene-4,14-dicarbaldehyde

C15H4F6O2S2 — CID 101381004

IUPAC8,8,9,9,10,10-hexafluoro-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,11,13-pentaene-4,14-dicarbaldehyde
SMILESO=Cc1cc2c3c(c4cc(C=O)sc4c2s1)C(F)(F)C(F)(F)C3(F)F
InChIInChI=1S/C15H4F6O2S2/c16-13(17)9-7-1-5(3-22)24-11(7)12-8(2-6(4-23)25-12)10(9)14(18,19)15(13,20)21/h1-4H
InChIKeyDFUVLSJVRXQVRJ-UHFFFAOYSA-N
MW394.32 g/mol
LogP5.57
Rot. Bonds2

About 8,8,9,9,10,10-hexafluoro-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,11,13-pentaene-4,14-dicarbaldehyde

8,8,9,9,10,10-hexafluoro-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,11,13-pentaene-4,14-dicarbaldehyde (PubChem CID 101381004) has the molecular formula C15H4F6O2S2 and a molecular weight of 394.32 g/mol. Its IUPAC name is 8,8,9,9,10,10-hexafluoro-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,11,13-pentaene-4,14-dicarbaldehyde.

Molecular Properties

Compound Name8,8,9,9,10,10-hexafluoro-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,11,13-pentaene-4,14-dicarbaldehyde
PubChem CID101381004
Molecular FormulaC15H4F6O2S2
Molecular Weight394.32 g/mol
Exact Mass393.96
IUPAC Name8,8,9,9,10,10-hexafluoro-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,11,13-pentaene-4,14-dicarbaldehyde
SMILESO=Cc1cc2c3c(c4cc(C=O)sc4c2s1)C(F)(F)C(F)(F)C3(F)F
InChIInChI=1S/C15H4F6O2S2/c16-13(17)9-7-1-5(3-22)24-11(7)12-8(2-6(4-23)25-12)10(9)14(18,19)15(13,20)21/h1-4H
InChIKeyDFUVLSJVRXQVRJ-UHFFFAOYSA-N
XLogP5.57
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.32
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8,8,9,9,10,10-hexafluoro-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,11,13-pentaene-4,14-dicarbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,8,9,9,10,10-hexafluoro-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,11,13-pentaene-4,14-dicarbaldehyde?
The IUPAC name of 8,8,9,9,10,10-hexafluoro-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,11,13-pentaene-4,14-dicarbaldehyde (CID 101381004) is 8,8,9,9,10,10-hexafluoro-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,11,13-pentaene-4,14-dicarbaldehyde.
What is the SMILES notation for 8,8,9,9,10,10-hexafluoro-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,11,13-pentaene-4,14-dicarbaldehyde?
The canonical SMILES for 8,8,9,9,10,10-hexafluoro-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,11,13-pentaene-4,14-dicarbaldehyde is O=Cc1cc2c3c(c4cc(C=O)sc4c2s1)C(F)(F)C(F)(F)C3(F)F.
What is the InChIKey of 8,8,9,9,10,10-hexafluoro-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,11,13-pentaene-4,14-dicarbaldehyde?
The InChIKey is DFUVLSJVRXQVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H4F6O2S2/c16-13(17)9-7-1-5(3-22)24-11(7)12-8(2-6(4-23)25-12)10(9)14(18,19)15(13,20)21/h1-4H.
What are the key properties of 8,8,9,9,10,10-hexafluoro-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,11,13-pentaene-4,14-dicarbaldehyde?
8,8,9,9,10,10-hexafluoro-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,11,13-pentaene-4,14-dicarbaldehyde has a molecular weight of 394.32 g/mol, XLogP of 5.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8,9,9,10,10-hexafluoro-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,11,13-pentaene-4,14-dicarbaldehyde is sourced from PubChem (CID 101381004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).