3-fluoro-4-hexylsulfonylaniline

C12H18FNO2S — CID 81191687

IUPAC3-fluoro-4-hexylsulfonylaniline
SMILESCCCCCCS(=O)(=O)c1ccc(N)cc1F
InChIInChI=1S/C12H18FNO2S/c1-2-3-4-5-8-17(15,16)12-7-6-10(14)9-11(12)13/h6-7,9H,2-5,8,14H2,1H3
InChIKeyWHSFTTMXRPRADS-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.76
Rot. Bonds6

About 3-fluoro-4-hexylsulfonylaniline

3-fluoro-4-hexylsulfonylaniline (PubChem CID 81191687) has the molecular formula C12H18FNO2S and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-fluoro-4-hexylsulfonylaniline.

Molecular Properties

Compound Name3-fluoro-4-hexylsulfonylaniline
PubChem CID81191687
Molecular FormulaC12H18FNO2S
Molecular Weight259.35 g/mol
Exact Mass259.10
IUPAC Name3-fluoro-4-hexylsulfonylaniline
SMILESCCCCCCS(=O)(=O)c1ccc(N)cc1F
InChIInChI=1S/C12H18FNO2S/c1-2-3-4-5-8-17(15,16)12-7-6-10(14)9-11(12)13/h6-7,9H,2-5,8,14H2,1H3
InChIKeyWHSFTTMXRPRADS-UHFFFAOYSA-N
XLogP2.76
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.76
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'}

Analyze 3-fluoro-4-hexylsulfonylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-butoxyethylsulfonyl)-3-fluoroaniline
CID 81191685
3,5-difluoro-4-nonylsulfonylaniline
CID 61366703
3,5-difluoro-4-hexylsulfonylaniline
CID 61366705
4-hexylsulfonyl-3-methoxyaniline
CID 81206633
3,5-difluoro-4-pentylsulfonylaniline
CID 61368233
5-fluoro-2-octylsulfonylaniline
CID 81185523
4-(4-amino-2-fluorophenyl)sulfonyl-N,N-dimethylbutanamide
CID 81192561
2-dodecylsulfonylaniline
CID 19779074
4-methyl-2-nonylsulfonylaniline
CID 81184082
3-fluoro-4-pentan-2-ylsulfonylaniline
CID 107889499
6-(4-amino-2-methylphenyl)sulfonylhexan-1-ol
CID 107707400
3-(4-amino-2-fluorophenyl)sulfonyl-N-propan-2-ylpropanamide
CID 81192554

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-hexylsulfonylaniline?
The IUPAC name of 3-fluoro-4-hexylsulfonylaniline (CID 81191687) is 3-fluoro-4-hexylsulfonylaniline.
What is the SMILES notation for 3-fluoro-4-hexylsulfonylaniline?
The canonical SMILES for 3-fluoro-4-hexylsulfonylaniline is CCCCCCS(=O)(=O)c1ccc(N)cc1F.
What is the InChIKey of 3-fluoro-4-hexylsulfonylaniline?
The InChIKey is WHSFTTMXRPRADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO2S/c1-2-3-4-5-8-17(15,16)12-7-6-10(14)9-11(12)13/h6-7,9H,2-5,8,14H2,1H3.
What are the key properties of 3-fluoro-4-hexylsulfonylaniline?
3-fluoro-4-hexylsulfonylaniline has a molecular weight of 259.35 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-hexylsulfonylaniline is sourced from PubChem (CID 81191687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).