[(2,2,3,3,4,4,4-heptafluoro-1-phenylbutylidene)amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

C20H20F7NO4S — CID 87100246

IUPAC[(2,2,3,3,4,4,4-heptafluoro-1-phenylbutylidene)amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESCC1(C)C2CCC1(CS(=O)(=O)ON=C(c1ccccc1)C(F)(F)C(F)(F)C(F)(F)F)C(=O)C2
InChIInChI=1S/C20H20F7NO4S/c1-16(2)13-8-9-17(16,14(29)10-13)11-33(30,31)32-28-15(12-6-4-3-5-7-12)18(21,22)19(23,24)20(25,26)27/h3-7,13H,8-11H2,1-2H3
InChIKeyRPIZDEOUYPBZHP-UHFFFAOYSA-N
MW503.44 g/mol
LogP4.97
Rot. Bonds7

About [(2,2,3,3,4,4,4-heptafluoro-1-phenylbutylidene)amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate

[(2,2,3,3,4,4,4-heptafluoro-1-phenylbutylidene)amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (PubChem CID 87100246) has the molecular formula C20H20F7NO4S and a molecular weight of 503.44 g/mol. Its IUPAC name is [(2,2,3,3,4,4,4-heptafluoro-1-phenylbutylidene)amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.

Molecular Properties

Compound Name[(2,2,3,3,4,4,4-heptafluoro-1-phenylbutylidene)amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
PubChem CID87100246
Molecular FormulaC20H20F7NO4S
Molecular Weight503.44 g/mol
Exact Mass503.10
IUPAC Name[(2,2,3,3,4,4,4-heptafluoro-1-phenylbutylidene)amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate
SMILESCC1(C)C2CCC1(CS(=O)(=O)ON=C(c1ccccc1)C(F)(F)C(F)(F)C(F)(F)F)C(=O)C2
InChIInChI=1S/C20H20F7NO4S/c1-16(2)13-8-9-17(16,14(29)10-13)11-33(30,31)32-28-15(12-6-4-3-5-7-12)18(21,22)19(23,24)20(25,26)27/h3-7,13H,8-11H2,1-2H3
InChIKeyRPIZDEOUYPBZHP-UHFFFAOYSA-N
XLogP4.97
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.44
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2,2,3,3,4,4,4-heptafluoro-1-phenylbutylidene)amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The IUPAC name of [(2,2,3,3,4,4,4-heptafluoro-1-phenylbutylidene)amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate (CID 87100246) is [(2,2,3,3,4,4,4-heptafluoro-1-phenylbutylidene)amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate.
What is the SMILES notation for [(2,2,3,3,4,4,4-heptafluoro-1-phenylbutylidene)amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The canonical SMILES for [(2,2,3,3,4,4,4-heptafluoro-1-phenylbutylidene)amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is CC1(C)C2CCC1(CS(=O)(=O)ON=C(c1ccccc1)C(F)(F)C(F)(F)C(F)(F)F)C(=O)C2.
What is the InChIKey of [(2,2,3,3,4,4,4-heptafluoro-1-phenylbutylidene)amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
The InChIKey is RPIZDEOUYPBZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F7NO4S/c1-16(2)13-8-9-17(16,14(29)10-13)11-33(30,31)32-28-15(12-6-4-3-5-7-12)18(21,22)19(23,24)20(25,26)27/h3-7,13H,8-11H2,1-2H3.
What are the key properties of [(2,2,3,3,4,4,4-heptafluoro-1-phenylbutylidene)amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate?
[(2,2,3,3,4,4,4-heptafluoro-1-phenylbutylidene)amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate has a molecular weight of 503.44 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2,2,3,3,4,4,4-heptafluoro-1-phenylbutylidene)amino] (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonate is sourced from PubChem (CID 87100246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).