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

C13H2Cl2F6S2 — CID 101381002

IUPAC4,14-dichloro-8,8,9,9,10,10-hexafluoro-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,11,13-pentaene
SMILESFC1(F)c2c(c3cc(Cl)sc3c3sc(Cl)cc23)C(F)(F)C1(F)F
InChIInChI=1S/C13H2Cl2F6S2/c14-5-1-3-7-8(12(18,19)13(20,21)11(7,16)17)4-2-6(15)23-10(4)9(3)22-5/h1-2H
InChIKeyGHBSNKIPIWBCCT-UHFFFAOYSA-N
MW407.19 g/mol
LogP7.26
Rot. Bonds

About 4,14-dichloro-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-dichloro-8,8,9,9,10,10-hexafluoro-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,11,13-pentaene (PubChem CID 101381002) has the molecular formula C13H2Cl2F6S2 and a molecular weight of 407.19 g/mol. Its IUPAC name is 4,14-dichloro-8,8,9,9,10,10-hexafluoro-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,11,13-pentaene.

Molecular Properties

Compound Name4,14-dichloro-8,8,9,9,10,10-hexafluoro-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,11,13-pentaene
PubChem CID101381002
Molecular FormulaC13H2Cl2F6S2
Molecular Weight407.19 g/mol
Exact Mass405.89
IUPAC Name4,14-dichloro-8,8,9,9,10,10-hexafluoro-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,11,13-pentaene
SMILESFC1(F)c2c(c3cc(Cl)sc3c3sc(Cl)cc23)C(F)(F)C1(F)F
InChIInChI=1S/C13H2Cl2F6S2/c14-5-1-3-7-8(12(18,19)13(20,21)11(7,16)17)4-2-6(15)23-10(4)9(3)22-5/h1-2H
InChIKeyGHBSNKIPIWBCCT-UHFFFAOYSA-N
XLogP7.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.19
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 4,14-dichloro-8,8,9,9,10,10-hexafluoro-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,11,13-pentaene?
The IUPAC name of 4,14-dichloro-8,8,9,9,10,10-hexafluoro-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,11,13-pentaene (CID 101381002) is 4,14-dichloro-8,8,9,9,10,10-hexafluoro-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,11,13-pentaene.
What is the SMILES notation for 4,14-dichloro-8,8,9,9,10,10-hexafluoro-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,11,13-pentaene?
The canonical SMILES for 4,14-dichloro-8,8,9,9,10,10-hexafluoro-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,11,13-pentaene is FC1(F)c2c(c3cc(Cl)sc3c3sc(Cl)cc23)C(F)(F)C1(F)F.
What is the InChIKey of 4,14-dichloro-8,8,9,9,10,10-hexafluoro-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,11,13-pentaene?
The InChIKey is GHBSNKIPIWBCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H2Cl2F6S2/c14-5-1-3-7-8(12(18,19)13(20,21)11(7,16)17)4-2-6(15)23-10(4)9(3)22-5/h1-2H.
What are the key properties of 4,14-dichloro-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-dichloro-8,8,9,9,10,10-hexafluoro-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,11,13-pentaene has a molecular weight of 407.19 g/mol, XLogP of 7.26, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,14-dichloro-8,8,9,9,10,10-hexafluoro-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,11,13-pentaene is sourced from PubChem (CID 101381002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).