3-(azepan-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

C9H13F6NO5S2 — CID 88571202

IUPAC3-(azepan-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C9H13F6NO5S2/c10-7(11,9(14,15)23(19,20)21)8(12,13)22(17,18)16-5-3-1-2-4-6-16/h1-6H2,(H,19,20,21)
InChIKeyONRFHKMAFYBDTR-UHFFFAOYSA-N
MW393.33 g/mol
LogP1.90
Rot. Bonds5

About 3-(azepan-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

3-(azepan-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (PubChem CID 88571202) has the molecular formula C9H13F6NO5S2 and a molecular weight of 393.33 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
PubChem CID88571202
Molecular FormulaC9H13F6NO5S2
Molecular Weight393.33 g/mol
Exact Mass393.01
IUPAC Name3-(azepan-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C9H13F6NO5S2/c10-7(11,9(14,15)23(19,20)21)8(12,13)22(17,18)16-5-3-1-2-4-6-16/h1-6H2,(H,19,20,21)
InChIKeyONRFHKMAFYBDTR-UHFFFAOYSA-N
XLogP1.90
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.33
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,1,2,2,3,3-Hexafluoro-3-(piperidin-1-ylsulfonyl)propane-1-sulfonic acid
CID 23144941
1-(1,1-Difluoroethylsulfonyl)azepane
CID 58122775
1-(1,1,2,2,3,3-Hexafluorobutylsulfonyl)azepane
CID 58463149
1-[Difluoro(trioxidanylsulfanyl)methyl]sulfonylazepane
CID 58961915
1-(1,1,2,2,3,3-Hexafluoro-3-oxidoperoxysulfanylpropyl)sulfonylazepane
CID 59672414
1-[1,1,2,2,3,3-Hexafluoro-3-(trioxidanylsulfanyl)propyl]sulfonylazepane
CID 59672415
3-(Azocan-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 87431538
1-(1,1,2,2,3,3,4,4-Octafluoropentylsulfonyl)azepane
CID 88916712
5-(Azepan-1-ylsulfonyl)-4,4-difluoroheptane-3-sulfonic acid
CID 89153475
1,1,2,2,3,3-Hexafluoro-3-[octyl(propyl)sulfamoyl]propane-1-sulfonic acid
CID 89547659
1-(1,1,2,2,3,3-Hexafluoro-3-sulfosulfonylpropyl)sulfonylpiperidine
CID 89900221
1,1,3,3-Tetrafluoro-3-piperidin-1-ylsulfonylpropane-1-sulfonic acid
CID 90261936

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (CID 88571202) is 3-(azepan-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCCCCC1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The InChIKey is ONRFHKMAFYBDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F6NO5S2/c10-7(11,9(14,15)23(19,20)21)8(12,13)22(17,18)16-5-3-1-2-4-6-16/h1-6H2,(H,19,20,21).
What are the key properties of 3-(azepan-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
3-(azepan-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid has a molecular weight of 393.33 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is sourced from PubChem (CID 88571202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).