1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)azepane

C9H13F6NO2S — CID 126638181

IUPAC1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)azepane
SMILESO=S(=O)(N1CCCCCC1)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C9H13F6NO2S/c10-7(11)8(12,13)9(14,15)19(17,18)16-5-3-1-2-4-6-16/h7H,1-6H2
InChIKeyXQVOHFFMHJRREX-UHFFFAOYSA-N
MW313.26 g/mol
LogP2.69
Rot. Bonds4

About 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)azepane

1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)azepane (PubChem CID 126638181) has the molecular formula C9H13F6NO2S and a molecular weight of 313.26 g/mol. Its IUPAC name is 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)azepane.

Molecular Properties

Compound Name1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)azepane
PubChem CID126638181
Molecular FormulaC9H13F6NO2S
Molecular Weight313.26 g/mol
Exact Mass313.06
IUPAC Name1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)azepane
SMILESO=S(=O)(N1CCCCCC1)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C9H13F6NO2S/c10-7(11)8(12,13)9(14,15)19(17,18)16-5-3-1-2-4-6-16/h7H,1-6H2
InChIKeyXQVOHFFMHJRREX-UHFFFAOYSA-N
XLogP2.69
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.26
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(azocan-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-thiol
CID 89345835
3-(azocan-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 87431538
(1,1,2,2,3,3-hexafluoro-3-piperidin-1-ylsulfonylpropyl)sulfonyl-(trifluoromethyl)azanide
CID 58051951
1-(difluoromethylsulfonyl)azepane
CID 58435955
2,2,3,3,4,4-hexafluoro-4-piperidin-1-ylsulfonylbutaneperoxoic acid
CID 59817175
1-(difluoromethylsulfonyl)pyrrolidine
CID 58435998
5-(azocan-1-ylsulfonyl)-4,4-difluoro-5-methylheptane-3-sulfonic acid
CID 89153481
1-(1,1,2,2,3,3-hexafluoro-3-oxidoperoxysulfanylpropyl)sulfonylpiperidine
CID 59672420
1-methyl-4-[1,1,2,2,3-pentafluoro-3-[3-(trifluoromethylsulfonyl)butan-2-ylsulfonyl]propyl]sulfonylpiperazine
CID 123151093
4-deuterio-1-(trifluoromethylsulfonyl)piperidine
CID 175981721
N-[difluoro(piperidin-1-ylsulfonyl)methyl]sulfonyl-2,2,2-trifluoroacetamide
CID 88855230
N,1,1,2,2,3,3-heptafluoropropane-1-sulfonamide
CID 90745791

Frequently Asked Questions

What is the IUPAC name of 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)azepane?
The IUPAC name of 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)azepane (CID 126638181) is 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)azepane.
What is the SMILES notation for 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)azepane?
The canonical SMILES for 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)azepane is O=S(=O)(N1CCCCCC1)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)azepane?
The InChIKey is XQVOHFFMHJRREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F6NO2S/c10-7(11)8(12,13)9(14,15)19(17,18)16-5-3-1-2-4-6-16/h7H,1-6H2.
What are the key properties of 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)azepane?
1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)azepane has a molecular weight of 313.26 g/mol, XLogP of 2.69, 4 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-hexafluoropropylsulfonyl)azepane is sourced from PubChem (CID 126638181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).