1-benzylsulfonyl-3,3,4,4,5,5,6,6-octafluoro-N-(4-methylphenyl)hexan-2-imine

C20H17F8NO2S — CID 134927590

IUPAC1-benzylsulfonyl-3,3,4,4,5,5,6,6-octafluoro-N-(4-methylphenyl)hexan-2-imine
SMILESCc1ccc(/N=C(/CS(=O)(=O)Cc2ccccc2)C(F)(F)C(F)(F)C(F)(F)C(F)F)cc1
InChIInChI=1S/C20H17F8NO2S/c1-13-7-9-15(10-8-13)29-16(12-32(30,31)11-14-5-3-2-4-6-14)18(23,24)20(27,28)19(25,26)17(21)22/h2-10,17H,11-12H2,1H3/b29-16-
InChIKeyJUFPKCOCVRJTKP-MWLSYYOVSA-N
MW487.41 g/mol
LogP5.85
Rot. Bonds9

About 1-benzylsulfonyl-3,3,4,4,5,5,6,6-octafluoro-N-(4-methylphenyl)hexan-2-imine

1-benzylsulfonyl-3,3,4,4,5,5,6,6-octafluoro-N-(4-methylphenyl)hexan-2-imine (PubChem CID 134927590) has the molecular formula C20H17F8NO2S and a molecular weight of 487.41 g/mol. Its IUPAC name is 1-benzylsulfonyl-3,3,4,4,5,5,6,6-octafluoro-N-(4-methylphenyl)hexan-2-imine.

Molecular Properties

Compound Name1-benzylsulfonyl-3,3,4,4,5,5,6,6-octafluoro-N-(4-methylphenyl)hexan-2-imine
PubChem CID134927590
Molecular FormulaC20H17F8NO2S
Molecular Weight487.41 g/mol
Exact Mass487.09
IUPAC Name1-benzylsulfonyl-3,3,4,4,5,5,6,6-octafluoro-N-(4-methylphenyl)hexan-2-imine
SMILESCc1ccc(/N=C(/CS(=O)(=O)Cc2ccccc2)C(F)(F)C(F)(F)C(F)(F)C(F)F)cc1
InChIInChI=1S/C20H17F8NO2S/c1-13-7-9-15(10-8-13)29-16(12-32(30,31)11-14-5-3-2-4-6-14)18(23,24)20(27,28)19(25,26)17(21)22/h2-10,17H,11-12H2,1H3/b29-16-
InChIKeyJUFPKCOCVRJTKP-MWLSYYOVSA-N
XLogP5.85
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.41
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-3,3,4,4,5,5,6,6-octafluoro-N-(4-methylphenyl)hexan-2-imine?
The IUPAC name of 1-benzylsulfonyl-3,3,4,4,5,5,6,6-octafluoro-N-(4-methylphenyl)hexan-2-imine (CID 134927590) is 1-benzylsulfonyl-3,3,4,4,5,5,6,6-octafluoro-N-(4-methylphenyl)hexan-2-imine.
What is the SMILES notation for 1-benzylsulfonyl-3,3,4,4,5,5,6,6-octafluoro-N-(4-methylphenyl)hexan-2-imine?
The canonical SMILES for 1-benzylsulfonyl-3,3,4,4,5,5,6,6-octafluoro-N-(4-methylphenyl)hexan-2-imine is Cc1ccc(/N=C(/CS(=O)(=O)Cc2ccccc2)C(F)(F)C(F)(F)C(F)(F)C(F)F)cc1.
What is the InChIKey of 1-benzylsulfonyl-3,3,4,4,5,5,6,6-octafluoro-N-(4-methylphenyl)hexan-2-imine?
The InChIKey is JUFPKCOCVRJTKP-MWLSYYOVSA-N. The full InChI is InChI=1S/C20H17F8NO2S/c1-13-7-9-15(10-8-13)29-16(12-32(30,31)11-14-5-3-2-4-6-14)18(23,24)20(27,28)19(25,26)17(21)22/h2-10,17H,11-12H2,1H3/b29-16-.
What are the key properties of 1-benzylsulfonyl-3,3,4,4,5,5,6,6-octafluoro-N-(4-methylphenyl)hexan-2-imine?
1-benzylsulfonyl-3,3,4,4,5,5,6,6-octafluoro-N-(4-methylphenyl)hexan-2-imine has a molecular weight of 487.41 g/mol, XLogP of 5.85, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-3,3,4,4,5,5,6,6-octafluoro-N-(4-methylphenyl)hexan-2-imine is sourced from PubChem (CID 134927590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).