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

C12H11Cl4F5LiNO2S — CID 173249482

IUPAClithium;hydride;1,1,1,2,2-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.[H-].[Li+]
InChIInChI=1S/C10H9Cl4NO2S.C2HF5.Li.H/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;;/q;;+1;-1
InChIKeyAZAGBEMROBUCOV-UHFFFAOYSA-N
MW477.04 g/mol
LogP2.45
Rot. Bonds3

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

lithium;hydride;1,1,1,2,2-pentafluoroethane;2-(1,1,2,2-tetrachloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 173249482) has the molecular formula C12H11Cl4F5LiNO2S and a molecular weight of 477.04 g/mol. Its IUPAC name is lithium;hydride;1,1,1,2,2-pentafluoroethane;2-(1,1,2,2-tetrachloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Namelithium;hydride;1,1,1,2,2-pentafluoroethane;2-(1,1,2,2-tetrachloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID173249482
Molecular FormulaC12H11Cl4F5LiNO2S
Molecular Weight477.04 g/mol
Exact Mass474.93
IUPAC Namelithium;hydride;1,1,1,2,2-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.[H-].[Li+]
InChIInChI=1S/C10H9Cl4NO2S.C2HF5.Li.H/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;;/q;;+1;-1
InChIKeyAZAGBEMROBUCOV-UHFFFAOYSA-N
XLogP2.45
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.04
LogP ≤ 52.45
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 lithium;hydride;1,1,1,2,2-pentafluoroethane;2-(1,1,2,2-tetrachloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of lithium;hydride;1,1,1,2,2-pentafluoroethane;2-(1,1,2,2-tetrachloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 173249482) is lithium;hydride;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 lithium;hydride;1,1,1,2,2-pentafluoroethane;2-(1,1,2,2-tetrachloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for lithium;hydride;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.[H-].[Li+].
What is the InChIKey of lithium;hydride;1,1,1,2,2-pentafluoroethane;2-(1,1,2,2-tetrachloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is AZAGBEMROBUCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl4NO2S.C2HF5.Li.H/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;;/q;;+1;-1.
What are the key properties of lithium;hydride;1,1,1,2,2-pentafluoroethane;2-(1,1,2,2-tetrachloroethylsulfanyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
lithium;hydride;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 477.04 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;hydride;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 173249482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).