1,1,1,2,2-pentafluoroethane;2-(1,1,2,2-tetrachloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C12H10Cl4F5NO2S — CID 87826925

IUPAC1,1,1,2,2-pentafluoroethane;2-(1,1,2,2-tetrachloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESFC(F)C(F)(F)F.O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)C(Cl)Cl
InChIInChI=1S/C10H9Cl4NO2S.C2HF5/c11-9(12)10(13,14)18-15-7(16)5-3-1-2-4-6(5)8(15)17;3-1(4)2(5,6)7/h1-2,5-6,9H,3-4H2;1H
InChIKeyKGNBAVPHCHWBLP-UHFFFAOYSA-N
MW469.09 g/mol
LogP5.33
Rot. Bonds3

About 1,1,1,2,2-pentafluoroethane;2-(1,1,2,2-tetrachloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

1,1,1,2,2-pentafluoroethane;2-(1,1,2,2-tetrachloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 87826925) has the molecular formula C12H10Cl4F5NO2S and a molecular weight of 469.09 g/mol. Its IUPAC name is 1,1,1,2,2-pentafluoroethane;2-(1,1,2,2-tetrachloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name1,1,1,2,2-pentafluoroethane;2-(1,1,2,2-tetrachloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID87826925
Molecular FormulaC12H10Cl4F5NO2S
Molecular Weight469.09 g/mol
Exact Mass466.91
IUPAC Name1,1,1,2,2-pentafluoroethane;2-(1,1,2,2-tetrachloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESFC(F)C(F)(F)F.O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)C(Cl)Cl
InChIInChI=1S/C10H9Cl4NO2S.C2HF5/c11-9(12)10(13,14)18-15-7(16)5-3-1-2-4-6(5)8(15)17;3-1(4)2(5,6)7/h1-2,5-6,9H,3-4H2;1H
InChIKeyKGNBAVPHCHWBLP-UHFFFAOYSA-N
XLogP5.33
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.09
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2-pentafluoroethane;2-(1,1,2,2-tetrachloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 1,1,1,2,2-pentafluoroethane;2-(1,1,2,2-tetrachloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 87826925) is 1,1,1,2,2-pentafluoroethane;2-(1,1,2,2-tetrachloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 1,1,1,2,2-pentafluoroethane;2-(1,1,2,2-tetrachloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 1,1,1,2,2-pentafluoroethane;2-(1,1,2,2-tetrachloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is FC(F)C(F)(F)F.O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)C(Cl)Cl.
What is the InChIKey of 1,1,1,2,2-pentafluoroethane;2-(1,1,2,2-tetrachloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is KGNBAVPHCHWBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl4NO2S.C2HF5/c11-9(12)10(13,14)18-15-7(16)5-3-1-2-4-6(5)8(15)17;3-1(4)2(5,6)7/h1-2,5-6,9H,3-4H2;1H.
What are the key properties of 1,1,1,2,2-pentafluoroethane;2-(1,1,2,2-tetrachloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
1,1,1,2,2-pentafluoroethane;2-(1,1,2,2-tetrachloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 469.09 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2-pentafluoroethane;2-(1,1,2,2-tetrachloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 87826925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).