5-fluoro-2-octylsulfonylaniline

C14H22FNO2S — CID 81185523

IUPAC5-fluoro-2-octylsulfonylaniline
SMILESCCCCCCCCS(=O)(=O)c1ccc(F)cc1N
InChIInChI=1S/C14H22FNO2S/c1-2-3-4-5-6-7-10-19(17,18)14-9-8-12(15)11-13(14)16/h8-9,11H,2-7,10,16H2,1H3
InChIKeyCPSSSCXLURIHIP-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.54
Rot. Bonds8

About 5-fluoro-2-octylsulfonylaniline

5-fluoro-2-octylsulfonylaniline (PubChem CID 81185523) has the molecular formula C14H22FNO2S and a molecular weight of 287.40 g/mol. Its IUPAC name is 5-fluoro-2-octylsulfonylaniline.

Molecular Properties

Compound Name5-fluoro-2-octylsulfonylaniline
PubChem CID81185523
Molecular FormulaC14H22FNO2S
Molecular Weight287.40 g/mol
Exact Mass287.14
IUPAC Name5-fluoro-2-octylsulfonylaniline
SMILESCCCCCCCCS(=O)(=O)c1ccc(F)cc1N
InChIInChI=1S/C14H22FNO2S/c1-2-3-4-5-6-7-10-19(17,18)14-9-8-12(15)11-13(14)16/h8-9,11H,2-7,10,16H2,1H3
InChIKeyCPSSSCXLURIHIP-UHFFFAOYSA-N
XLogP3.54
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-hexylsulfonylaniline
CID 81191687
2-dodecylsulfonylaniline
CID 19779074
5-fluoro-2-(3-phenylpropylsulfonyl)aniline
CID 81186290
5-fluoro-2-(2-methylpropylsulfonyl)aniline
CID 81185051
1-(2-amino-4-fluorophenyl)sulfonylpropan-2-ol
CID 107889509
4-methyl-2-nonylsulfonylaniline
CID 81184082
5-fluoro-2-(2-propan-2-yloxyethylsulfonyl)aniline
CID 81184691
4-nonylsulfonylpyridin-3-amine
CID 55035695
3,5-difluoro-4-nonylsulfonylaniline
CID 61366703
3,5-difluoro-4-hexylsulfonylaniline
CID 61366705
5-fluoro-2-methylsulfonylaniline
CID 22567345
4-hexylsulfonyl-3-methoxyaniline
CID 81206633

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-octylsulfonylaniline?
The IUPAC name of 5-fluoro-2-octylsulfonylaniline (CID 81185523) is 5-fluoro-2-octylsulfonylaniline.
What is the SMILES notation for 5-fluoro-2-octylsulfonylaniline?
The canonical SMILES for 5-fluoro-2-octylsulfonylaniline is CCCCCCCCS(=O)(=O)c1ccc(F)cc1N.
What is the InChIKey of 5-fluoro-2-octylsulfonylaniline?
The InChIKey is CPSSSCXLURIHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FNO2S/c1-2-3-4-5-6-7-10-19(17,18)14-9-8-12(15)11-13(14)16/h8-9,11H,2-7,10,16H2,1H3.
What are the key properties of 5-fluoro-2-octylsulfonylaniline?
5-fluoro-2-octylsulfonylaniline has a molecular weight of 287.40 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-octylsulfonylaniline is sourced from PubChem (CID 81185523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).