4-[1-[1,1,2,2,3,3-hexafluoro-3-[3-(trifluoromethylsulfonyl)butylsulfonyl]propyl]sulfonylethyl]azepane

C16H24F9NO6S3 — CID 123923134

IUPAC4-[1-[1,1,2,2,3,3-hexafluoro-3-[3-(trifluoromethylsulfonyl)butylsulfonyl]propyl]sulfonylethyl]azepane
SMILESCC(CCS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)C(C)C1CCCNCC1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H24F9NO6S3/c1-10(34(29,30)16(23,24)25)6-9-33(27,28)14(19,20)13(17,18)15(21,22)35(31,32)11(2)12-4-3-7-26-8-5-12/h10-12,26H,3-9H2,1-2H3
InChIKeyUGIGOMXORGJDTQ-UHFFFAOYSA-N
MW593.55 g/mol
LogP3.13
Rot. Bonds10

About 4-[1-[1,1,2,2,3,3-hexafluoro-3-[3-(trifluoromethylsulfonyl)butylsulfonyl]propyl]sulfonylethyl]azepane

4-[1-[1,1,2,2,3,3-hexafluoro-3-[3-(trifluoromethylsulfonyl)butylsulfonyl]propyl]sulfonylethyl]azepane (PubChem CID 123923134) has the molecular formula C16H24F9NO6S3 and a molecular weight of 593.55 g/mol. Its IUPAC name is 4-[1-[1,1,2,2,3,3-hexafluoro-3-[3-(trifluoromethylsulfonyl)butylsulfonyl]propyl]sulfonylethyl]azepane.

Molecular Properties

Compound Name4-[1-[1,1,2,2,3,3-hexafluoro-3-[3-(trifluoromethylsulfonyl)butylsulfonyl]propyl]sulfonylethyl]azepane
PubChem CID123923134
Molecular FormulaC16H24F9NO6S3
Molecular Weight593.55 g/mol
Exact Mass593.06
IUPAC Name4-[1-[1,1,2,2,3,3-hexafluoro-3-[3-(trifluoromethylsulfonyl)butylsulfonyl]propyl]sulfonylethyl]azepane
SMILESCC(CCS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)C(C)C1CCCNCC1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H24F9NO6S3/c1-10(34(29,30)16(23,24)25)6-9-33(27,28)14(19,20)13(17,18)15(21,22)35(31,32)11(2)12-4-3-7-26-8-5-12/h10-12,26H,3-9H2,1-2H3
InChIKeyUGIGOMXORGJDTQ-UHFFFAOYSA-N
XLogP3.13
TPSA114.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.55
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[1,1,2,2,3,3-Hexafluoro-3-[4-(trifluoromethylsulfonyl)pentylsulfonyl]propyl]sulfonylethyl]-1-methylazepane
CID 91438526
1,1,2,2,3,3-hexafluoro-3-[(1-methylazepan-4-yl)methylsulfonyl]-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
CID 123388148
3-[1-(azepan-4-yl)ethylsulfonyl]-1,1,2,2,3,3-hexafluoro-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
CID 123826652
4-(Difluoromethyl)-1lambda6-thia-9-azaspiro[4.6]undecane 1,1-dioxide
CID 71305913
4-Fluoro-4-(methylsulfonylmethyl)azepane
CID 84677097
4-Fluoro-4-(2-methylsulfonylethyl)azepane
CID 103983799
4-Fluoro-4-(3-methylsulfonylpropyl)azepane
CID 103983944
4-(3-Ethylsulfonylpropyl)-4-fluoroazepane
CID 103984016
4-Fluoro-4-(2-propylsulfonylethyl)azepane
CID 106735964
4-(2-Tert-butylsulfonylethyl)-4-fluoroazepane
CID 106735965
4-(2-Ethylsulfonylethyl)-4-fluoroazepane
CID 106735966
4-Fluoro-4-(2-propan-2-ylsulfonylethyl)azepane
CID 106735967

Frequently Asked Questions

What is the IUPAC name of 4-[1-[1,1,2,2,3,3-hexafluoro-3-[3-(trifluoromethylsulfonyl)butylsulfonyl]propyl]sulfonylethyl]azepane?
The IUPAC name of 4-[1-[1,1,2,2,3,3-hexafluoro-3-[3-(trifluoromethylsulfonyl)butylsulfonyl]propyl]sulfonylethyl]azepane (CID 123923134) is 4-[1-[1,1,2,2,3,3-hexafluoro-3-[3-(trifluoromethylsulfonyl)butylsulfonyl]propyl]sulfonylethyl]azepane.
What is the SMILES notation for 4-[1-[1,1,2,2,3,3-hexafluoro-3-[3-(trifluoromethylsulfonyl)butylsulfonyl]propyl]sulfonylethyl]azepane?
The canonical SMILES for 4-[1-[1,1,2,2,3,3-hexafluoro-3-[3-(trifluoromethylsulfonyl)butylsulfonyl]propyl]sulfonylethyl]azepane is CC(CCS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)C(C)C1CCCNCC1)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 4-[1-[1,1,2,2,3,3-hexafluoro-3-[3-(trifluoromethylsulfonyl)butylsulfonyl]propyl]sulfonylethyl]azepane?
The InChIKey is UGIGOMXORGJDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F9NO6S3/c1-10(34(29,30)16(23,24)25)6-9-33(27,28)14(19,20)13(17,18)15(21,22)35(31,32)11(2)12-4-3-7-26-8-5-12/h10-12,26H,3-9H2,1-2H3.
What are the key properties of 4-[1-[1,1,2,2,3,3-hexafluoro-3-[3-(trifluoromethylsulfonyl)butylsulfonyl]propyl]sulfonylethyl]azepane?
4-[1-[1,1,2,2,3,3-hexafluoro-3-[3-(trifluoromethylsulfonyl)butylsulfonyl]propyl]sulfonylethyl]azepane has a molecular weight of 593.55 g/mol, XLogP of 3.13, 10 rotatable bonds, 1 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-[3-(trifluoromethylsulfonyl)butylsulfonyl]propyl]sulfonylethyl]azepane is sourced from PubChem (CID 123923134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).