3,5-difluoro-4-hexylsulfonylaniline

C12H17F2NO2S — CID 61366705

IUPAC3,5-difluoro-4-hexylsulfonylaniline
SMILESCCCCCCS(=O)(=O)c1c(F)cc(N)cc1F
InChIInChI=1S/C12H17F2NO2S/c1-2-3-4-5-6-18(16,17)12-10(13)7-9(15)8-11(12)14/h7-8H,2-6,15H2,1H3
InChIKeyNMIYSHUQXYLAHC-UHFFFAOYSA-N
MW277.34 g/mol
LogP2.90
Rot. Bonds6

About 3,5-difluoro-4-hexylsulfonylaniline

3,5-difluoro-4-hexylsulfonylaniline (PubChem CID 61366705) has the molecular formula C12H17F2NO2S and a molecular weight of 277.34 g/mol. Its IUPAC name is 3,5-difluoro-4-hexylsulfonylaniline.

Molecular Properties

Compound Name3,5-difluoro-4-hexylsulfonylaniline
PubChem CID61366705
Molecular FormulaC12H17F2NO2S
Molecular Weight277.34 g/mol
Exact Mass277.09
IUPAC Name3,5-difluoro-4-hexylsulfonylaniline
SMILESCCCCCCS(=O)(=O)c1c(F)cc(N)cc1F
InChIInChI=1S/C12H17F2NO2S/c1-2-3-4-5-6-18(16,17)12-10(13)7-9(15)8-11(12)14/h7-8H,2-6,15H2,1H3
InChIKeyNMIYSHUQXYLAHC-UHFFFAOYSA-N
XLogP2.90
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 52.90
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

3,5-difluoro-4-nonylsulfonylaniline
CID 61366703
3,5-difluoro-4-pentylsulfonylaniline
CID 61368233
3-fluoro-4-hexylsulfonylaniline
CID 81191687
4-amino-2,6-difluoro-N-methyl-N-pentylbenzenesulfonamide
CID 54888877
4-[3-(dimethylamino)propylsulfonyl]-3,5-difluoroaniline
CID 114526479
4-(2-ethylsulfanylethylsulfonyl)-3,5-difluoroaniline
CID 113474111
3,5-difluoro-4-(2-methoxyethylsulfonyl)aniline
CID 61369182
5-fluoro-2-octylsulfonylaniline
CID 81185523
4-amino-2,6-difluoro-N,N-dimethylbenzenesulfonamide
CID 60984863
2-(4-amino-2,6-difluorophenyl)sulfonylacetamide
CID 61366888
4-amino-2,6-difluoro-N-methyl-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 79849886
4-hexylsulfonyl-3-methoxyaniline
CID 81206633

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-hexylsulfonylaniline?
The IUPAC name of 3,5-difluoro-4-hexylsulfonylaniline (CID 61366705) is 3,5-difluoro-4-hexylsulfonylaniline.
What is the SMILES notation for 3,5-difluoro-4-hexylsulfonylaniline?
The canonical SMILES for 3,5-difluoro-4-hexylsulfonylaniline is CCCCCCS(=O)(=O)c1c(F)cc(N)cc1F.
What is the InChIKey of 3,5-difluoro-4-hexylsulfonylaniline?
The InChIKey is NMIYSHUQXYLAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO2S/c1-2-3-4-5-6-18(16,17)12-10(13)7-9(15)8-11(12)14/h7-8H,2-6,15H2,1H3.
What are the key properties of 3,5-difluoro-4-hexylsulfonylaniline?
3,5-difluoro-4-hexylsulfonylaniline has a molecular weight of 277.34 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-hexylsulfonylaniline is sourced from PubChem (CID 61366705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).