1-(1,1,2,2,3,3,4,4-octafluoropentylsulfonyl)azepane

C11H15F8NO2S — CID 88916712

IUPAC1-(1,1,2,2,3,3,4,4-octafluoropentylsulfonyl)azepane
SMILESCC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C11H15F8NO2S/c1-8(12,13)9(14,15)10(16,17)11(18,19)23(21,22)20-6-4-2-3-5-7-20/h2-7H2,1H3
InChIKeyOQIWTRVDVYXFQV-UHFFFAOYSA-N
MW377.30 g/mol
LogP3.71
Rot. Bonds5

About 1-(1,1,2,2,3,3,4,4-octafluoropentylsulfonyl)azepane

1-(1,1,2,2,3,3,4,4-octafluoropentylsulfonyl)azepane (PubChem CID 88916712) has the molecular formula C11H15F8NO2S and a molecular weight of 377.30 g/mol. Its IUPAC name is 1-(1,1,2,2,3,3,4,4-octafluoropentylsulfonyl)azepane.

Molecular Properties

Compound Name1-(1,1,2,2,3,3,4,4-octafluoropentylsulfonyl)azepane
PubChem CID88916712
Molecular FormulaC11H15F8NO2S
Molecular Weight377.30 g/mol
Exact Mass377.07
IUPAC Name1-(1,1,2,2,3,3,4,4-octafluoropentylsulfonyl)azepane
SMILESCC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C11H15F8NO2S/c1-8(12,13)9(14,15)10(16,17)11(18,19)23(21,22)20-6-4-2-3-5-7-20/h2-7H2,1H3
InChIKeyOQIWTRVDVYXFQV-UHFFFAOYSA-N
XLogP3.71
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.30
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-(1,1,2,2,3,3,4,4-octafluoropentylsulfonyl)azepane?
The IUPAC name of 1-(1,1,2,2,3,3,4,4-octafluoropentylsulfonyl)azepane (CID 88916712) is 1-(1,1,2,2,3,3,4,4-octafluoropentylsulfonyl)azepane.
What is the SMILES notation for 1-(1,1,2,2,3,3,4,4-octafluoropentylsulfonyl)azepane?
The canonical SMILES for 1-(1,1,2,2,3,3,4,4-octafluoropentylsulfonyl)azepane is CC(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCCC1.
What is the InChIKey of 1-(1,1,2,2,3,3,4,4-octafluoropentylsulfonyl)azepane?
The InChIKey is OQIWTRVDVYXFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F8NO2S/c1-8(12,13)9(14,15)10(16,17)11(18,19)23(21,22)20-6-4-2-3-5-7-20/h2-7H2,1H3.
What are the key properties of 1-(1,1,2,2,3,3,4,4-octafluoropentylsulfonyl)azepane?
1-(1,1,2,2,3,3,4,4-octafluoropentylsulfonyl)azepane has a molecular weight of 377.30 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,2,2,3,3,4,4-octafluoropentylsulfonyl)azepane is sourced from PubChem (CID 88916712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).