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

C10H15F6NO2S — CID 58463149

IUPAC1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)azepane
SMILESCC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C10H15F6NO2S/c1-8(11,12)9(13,14)10(15,16)20(18,19)17-6-4-2-3-5-7-17/h2-7H2,1H3
InChIKeyCTIRBDAIMMTPGQ-UHFFFAOYSA-N
MW327.29 g/mol
LogP3.08
Rot. Bonds4

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

1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)azepane (PubChem CID 58463149) has the molecular formula C10H15F6NO2S and a molecular weight of 327.29 g/mol. Its IUPAC name is 1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)azepane.

Molecular Properties

Compound Name1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)azepane
PubChem CID58463149
Molecular FormulaC10H15F6NO2S
Molecular Weight327.29 g/mol
Exact Mass327.07
IUPAC Name1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)azepane
SMILESCC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C10H15F6NO2S/c1-8(11,12)9(13,14)10(15,16)20(18,19)17-6-4-2-3-5-7-17/h2-7H2,1H3
InChIKeyCTIRBDAIMMTPGQ-UHFFFAOYSA-N
XLogP3.08
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.29
LogP ≤ 53.08
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-hexafluorobutylsulfonyl)azepane?
The IUPAC name of 1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)azepane (CID 58463149) is 1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)azepane.
What is the SMILES notation for 1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)azepane?
The canonical SMILES for 1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)azepane is CC(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCCC1.
What is the InChIKey of 1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)azepane?
The InChIKey is CTIRBDAIMMTPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F6NO2S/c1-8(11,12)9(13,14)10(15,16)20(18,19)17-6-4-2-3-5-7-17/h2-7H2,1H3.
What are the key properties of 1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)azepane?
1-(1,1,2,2,3,3-hexafluorobutylsulfonyl)azepane has a molecular weight of 327.29 g/mol, XLogP of 3.08, 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-hexafluorobutylsulfonyl)azepane is sourced from PubChem (CID 58463149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).