4-[1-[1,1,2,2,3,3-hexafluoro-3-[4-(trifluoromethylsulfonyl)pentylsulfonyl]propyl]sulfonylethyl]-1-methylazepane

C18H28F9NO6S3 — CID 91438526

IUPAC4-[1-[1,1,2,2,3,3-hexafluoro-3-[4-(trifluoromethylsulfonyl)pentylsulfonyl]propyl]sulfonylethyl]-1-methylazepane
SMILESCC(CCCS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)C(C)C1CCCN(C)CC1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C18H28F9NO6S3/c1-12(36(31,32)18(25,26)27)6-5-11-35(29,30)16(21,22)15(19,20)17(23,24)37(33,34)13(2)14-7-4-9-28(3)10-8-14/h12-14H,4-11H2,1-3H3
InChIKeyHKLKYMAMLXDOHC-UHFFFAOYSA-N
MW621.61 g/mol
LogP3.86
Rot. Bonds11

About 4-[1-[1,1,2,2,3,3-hexafluoro-3-[4-(trifluoromethylsulfonyl)pentylsulfonyl]propyl]sulfonylethyl]-1-methylazepane

4-[1-[1,1,2,2,3,3-hexafluoro-3-[4-(trifluoromethylsulfonyl)pentylsulfonyl]propyl]sulfonylethyl]-1-methylazepane (PubChem CID 91438526) has the molecular formula C18H28F9NO6S3 and a molecular weight of 621.61 g/mol. Its IUPAC name is 4-[1-[1,1,2,2,3,3-hexafluoro-3-[4-(trifluoromethylsulfonyl)pentylsulfonyl]propyl]sulfonylethyl]-1-methylazepane.

Molecular Properties

Compound Name4-[1-[1,1,2,2,3,3-hexafluoro-3-[4-(trifluoromethylsulfonyl)pentylsulfonyl]propyl]sulfonylethyl]-1-methylazepane
PubChem CID91438526
Molecular FormulaC18H28F9NO6S3
Molecular Weight621.61 g/mol
Exact Mass621.09
IUPAC Name4-[1-[1,1,2,2,3,3-hexafluoro-3-[4-(trifluoromethylsulfonyl)pentylsulfonyl]propyl]sulfonylethyl]-1-methylazepane
SMILESCC(CCCS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)C(C)C1CCCN(C)CC1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C18H28F9NO6S3/c1-12(36(31,32)18(25,26)27)6-5-11-35(29,30)16(21,22)15(19,20)17(23,24)37(33,34)13(2)14-7-4-9-28(3)10-8-14/h12-14H,4-11H2,1-3H3
InChIKeyHKLKYMAMLXDOHC-UHFFFAOYSA-N
XLogP3.86
TPSA105.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.61
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[1,1,2,2,3,3-hexafluoro-3-[4-(trifluoromethylsulfonyl)pentylsulfonyl]propyl]sulfonylethyl]-1-methylazepane?
The IUPAC name of 4-[1-[1,1,2,2,3,3-hexafluoro-3-[4-(trifluoromethylsulfonyl)pentylsulfonyl]propyl]sulfonylethyl]-1-methylazepane (CID 91438526) is 4-[1-[1,1,2,2,3,3-hexafluoro-3-[4-(trifluoromethylsulfonyl)pentylsulfonyl]propyl]sulfonylethyl]-1-methylazepane.
What is the SMILES notation for 4-[1-[1,1,2,2,3,3-hexafluoro-3-[4-(trifluoromethylsulfonyl)pentylsulfonyl]propyl]sulfonylethyl]-1-methylazepane?
The canonical SMILES for 4-[1-[1,1,2,2,3,3-hexafluoro-3-[4-(trifluoromethylsulfonyl)pentylsulfonyl]propyl]sulfonylethyl]-1-methylazepane is CC(CCCS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)C(C)C1CCCN(C)CC1)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 4-[1-[1,1,2,2,3,3-hexafluoro-3-[4-(trifluoromethylsulfonyl)pentylsulfonyl]propyl]sulfonylethyl]-1-methylazepane?
The InChIKey is HKLKYMAMLXDOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F9NO6S3/c1-12(36(31,32)18(25,26)27)6-5-11-35(29,30)16(21,22)15(19,20)17(23,24)37(33,34)13(2)14-7-4-9-28(3)10-8-14/h12-14H,4-11H2,1-3H3.
What are the key properties of 4-[1-[1,1,2,2,3,3-hexafluoro-3-[4-(trifluoromethylsulfonyl)pentylsulfonyl]propyl]sulfonylethyl]-1-methylazepane?
4-[1-[1,1,2,2,3,3-hexafluoro-3-[4-(trifluoromethylsulfonyl)pentylsulfonyl]propyl]sulfonylethyl]-1-methylazepane has a molecular weight of 621.61 g/mol, XLogP of 3.86, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1,1,2,2,3,3-hexafluoro-3-[4-(trifluoromethylsulfonyl)pentylsulfonyl]propyl]sulfonylethyl]-1-methylazepane is sourced from PubChem (CID 91438526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).