5-(azepan-1-ylsulfonyl)-4,4-difluoroheptane-3-sulfonic acid

C13H25F2NO5S2 — CID 89153475

IUPAC5-(azepan-1-ylsulfonyl)-4,4-difluoroheptane-3-sulfonic acid
SMILESCCC(C(F)(F)C(CC)S(=O)(=O)N1CCCCCC1)S(=O)(=O)O
InChIInChI=1S/C13H25F2NO5S2/c1-3-11(13(14,15)12(4-2)23(19,20)21)22(17,18)16-9-7-5-6-8-10-16/h11-12H,3-10H2,1-2H3,(H,19,20,21)
InChIKeyIWVBDMXKJAIKHK-UHFFFAOYSA-N
MW377.48 g/mol
LogP2.27
Rot. Bonds7

About 5-(azepan-1-ylsulfonyl)-4,4-difluoroheptane-3-sulfonic acid

5-(azepan-1-ylsulfonyl)-4,4-difluoroheptane-3-sulfonic acid (PubChem CID 89153475) has the molecular formula C13H25F2NO5S2 and a molecular weight of 377.48 g/mol. Its IUPAC name is 5-(azepan-1-ylsulfonyl)-4,4-difluoroheptane-3-sulfonic acid.

Molecular Properties

Compound Name5-(azepan-1-ylsulfonyl)-4,4-difluoroheptane-3-sulfonic acid
PubChem CID89153475
Molecular FormulaC13H25F2NO5S2
Molecular Weight377.48 g/mol
Exact Mass377.11
IUPAC Name5-(azepan-1-ylsulfonyl)-4,4-difluoroheptane-3-sulfonic acid
SMILESCCC(C(F)(F)C(CC)S(=O)(=O)N1CCCCCC1)S(=O)(=O)O
InChIInChI=1S/C13H25F2NO5S2/c1-3-11(13(14,15)12(4-2)23(19,20)21)22(17,18)16-9-7-5-6-8-10-16/h11-12H,3-10H2,1-2H3,(H,19,20,21)
InChIKeyIWVBDMXKJAIKHK-UHFFFAOYSA-N
XLogP2.27
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(Azepan-1-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 88571202
4,4-Difluoro-5-piperidin-1-ylsulfonylhexane-3-sulfonic acid
CID 88966653
3,3-Difluoro-4-piperidin-1-ylsulfonylhexane-2-sulfonic acid
CID 88966725
4,4-Difluoro-5-piperidin-1-ylsulfonylheptane-3-sulfonic acid
CID 89153445
5-(Azepan-1-ylsulfonyl)-4,4-difluoro-5-methylheptane-3-sulfonic acid
CID 89153450
4,4-Difluoro-5-pyrrolidin-1-ylsulfonylheptane-3-sulfonic acid
CID 89153455
5-(Azocan-1-ylsulfonyl)-4,4-difluoroheptane-3-sulfonic acid
CID 89153502
4-(2,6-Dimethylpiperidin-1-yl)sulfonyl-3,3-difluorohexane-2-sulfonic acid
CID 89153503
1,1,2,2,3,3-Hexafluoro-3-[octyl(propyl)sulfamoyl]propane-1-sulfonic acid
CID 89547659
3-(Azepan-1-ylsulfonyl)-3-fluoro-2-methylbutane-2-sulfonic acid
CID 90320472
4-(Azepan-1-yl-methylidene-oxo-lambda6-sulfanyl)-3,3-difluoro-2,4-dimethylpentane-2-sulfonic acid
CID 91512148
1-(4,4,4-Trifluorobutylsulfonyl)azepane
CID 82903250

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylsulfonyl)-4,4-difluoroheptane-3-sulfonic acid?
The IUPAC name of 5-(azepan-1-ylsulfonyl)-4,4-difluoroheptane-3-sulfonic acid (CID 89153475) is 5-(azepan-1-ylsulfonyl)-4,4-difluoroheptane-3-sulfonic acid.
What is the SMILES notation for 5-(azepan-1-ylsulfonyl)-4,4-difluoroheptane-3-sulfonic acid?
The canonical SMILES for 5-(azepan-1-ylsulfonyl)-4,4-difluoroheptane-3-sulfonic acid is CCC(C(F)(F)C(CC)S(=O)(=O)N1CCCCCC1)S(=O)(=O)O.
What is the InChIKey of 5-(azepan-1-ylsulfonyl)-4,4-difluoroheptane-3-sulfonic acid?
The InChIKey is IWVBDMXKJAIKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F2NO5S2/c1-3-11(13(14,15)12(4-2)23(19,20)21)22(17,18)16-9-7-5-6-8-10-16/h11-12H,3-10H2,1-2H3,(H,19,20,21).
What are the key properties of 5-(azepan-1-ylsulfonyl)-4,4-difluoroheptane-3-sulfonic acid?
5-(azepan-1-ylsulfonyl)-4,4-difluoroheptane-3-sulfonic acid has a molecular weight of 377.48 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylsulfonyl)-4,4-difluoroheptane-3-sulfonic acid is sourced from PubChem (CID 89153475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).