3-(azepan-1-ylsulfonyl)-3-fluoro-2-methylbutane-2-sulfonic acid

C11H22FNO5S2 — CID 90320472

IUPAC3-(azepan-1-ylsulfonyl)-3-fluoro-2-methylbutane-2-sulfonic acid
SMILESCC(C)(C(C)(F)S(=O)(=O)N1CCCCCC1)S(=O)(=O)O
InChIInChI=1S/C11H22FNO5S2/c1-10(2,20(16,17)18)11(3,12)19(14,15)13-8-6-4-5-7-9-13/h4-9H2,1-3H3,(H,16,17,18)
InChIKeyFPVGIFDORLBWFN-UHFFFAOYSA-N
MW331.43 g/mol
LogP1.54
Rot. Bonds4

About 3-(azepan-1-ylsulfonyl)-3-fluoro-2-methylbutane-2-sulfonic acid

3-(azepan-1-ylsulfonyl)-3-fluoro-2-methylbutane-2-sulfonic acid (PubChem CID 90320472) has the molecular formula C11H22FNO5S2 and a molecular weight of 331.43 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-3-fluoro-2-methylbutane-2-sulfonic acid.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-3-fluoro-2-methylbutane-2-sulfonic acid
PubChem CID90320472
Molecular FormulaC11H22FNO5S2
Molecular Weight331.43 g/mol
Exact Mass331.09
IUPAC Name3-(azepan-1-ylsulfonyl)-3-fluoro-2-methylbutane-2-sulfonic acid
SMILESCC(C)(C(C)(F)S(=O)(=O)N1CCCCCC1)S(=O)(=O)O
InChIInChI=1S/C11H22FNO5S2/c1-10(2,20(16,17)18)11(3,12)19(14,15)13-8-6-4-5-7-9-13/h4-9H2,1-3H3,(H,16,17,18)
InChIKeyFPVGIFDORLBWFN-UHFFFAOYSA-N
XLogP1.54
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.43
LogP ≤ 51.54
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
5-(Azepan-1-ylsulfonyl)-4,4-difluoro-5-methylheptane-3-sulfonic acid
CID 89153450
5-(Azepan-1-ylsulfonyl)-4,4-difluoroheptane-3-sulfonic acid
CID 89153475
4-(Azepan-1-yl-methylidene-oxo-lambda6-sulfanyl)-3,3-difluoro-2,4-dimethylpentane-2-sulfonic acid
CID 91512148
3-(Dibutylsulfamoyl)-3-fluoro-2-methylbutane-2-sulfonic acid
CID 117913726
3-Fluoro-2-methyl-3-piperidin-1-ylsulfonylbutane-2-sulfonic acid
CID 117913769
3-(Azocan-1-ylsulfonyl)-3-fluoro-2-methylbutane-2-sulfonic acid
CID 117913772
3-(Azepan-1-ylsulfonyl)-2-iodo-3-methylbutane-2-sulfonic acid
CID 90320475
3-(Azepan-1-ylsulfonyl)-2,3-dimethylbutane-2-sulfonic acid
CID 117913742

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-3-fluoro-2-methylbutane-2-sulfonic acid?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-3-fluoro-2-methylbutane-2-sulfonic acid (CID 90320472) is 3-(azepan-1-ylsulfonyl)-3-fluoro-2-methylbutane-2-sulfonic acid.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-3-fluoro-2-methylbutane-2-sulfonic acid?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-3-fluoro-2-methylbutane-2-sulfonic acid is CC(C)(C(C)(F)S(=O)(=O)N1CCCCCC1)S(=O)(=O)O.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-3-fluoro-2-methylbutane-2-sulfonic acid?
The InChIKey is FPVGIFDORLBWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22FNO5S2/c1-10(2,20(16,17)18)11(3,12)19(14,15)13-8-6-4-5-7-9-13/h4-9H2,1-3H3,(H,16,17,18).
What are the key properties of 3-(azepan-1-ylsulfonyl)-3-fluoro-2-methylbutane-2-sulfonic acid?
3-(azepan-1-ylsulfonyl)-3-fluoro-2-methylbutane-2-sulfonic acid has a molecular weight of 331.43 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-3-fluoro-2-methylbutane-2-sulfonic acid is sourced from PubChem (CID 90320472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).