4-methylsulfonyl-N-octylaniline

C15H25NO2S — CID 43129283

IUPAC4-methylsulfonyl-N-octylaniline
SMILESCCCCCCCCNc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H25NO2S/c1-3-4-5-6-7-8-13-16-14-9-11-15(12-10-14)19(2,17)18/h9-12,16H,3-8,13H2,1-2H3
InChIKeyGXSWKSKVAXDRQR-UHFFFAOYSA-N
MW283.44 g/mol
LogP3.86
Rot. Bonds9

About 4-methylsulfonyl-N-octylaniline

4-methylsulfonyl-N-octylaniline (PubChem CID 43129283) has the molecular formula C15H25NO2S and a molecular weight of 283.44 g/mol. Its IUPAC name is 4-methylsulfonyl-N-octylaniline.

Molecular Properties

Compound Name4-methylsulfonyl-N-octylaniline
PubChem CID43129283
Molecular FormulaC15H25NO2S
Molecular Weight283.44 g/mol
Exact Mass283.16
IUPAC Name4-methylsulfonyl-N-octylaniline
SMILESCCCCCCCCNc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H25NO2S/c1-3-4-5-6-7-8-13-16-14-9-11-15(12-10-14)19(2,17)18/h9-12,16H,3-8,13H2,1-2H3
InChIKeyGXSWKSKVAXDRQR-UHFFFAOYSA-N
XLogP3.86
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-N-octylaniline?
The IUPAC name of 4-methylsulfonyl-N-octylaniline (CID 43129283) is 4-methylsulfonyl-N-octylaniline.
What is the SMILES notation for 4-methylsulfonyl-N-octylaniline?
The canonical SMILES for 4-methylsulfonyl-N-octylaniline is CCCCCCCCNc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 4-methylsulfonyl-N-octylaniline?
The InChIKey is GXSWKSKVAXDRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2S/c1-3-4-5-6-7-8-13-16-14-9-11-15(12-10-14)19(2,17)18/h9-12,16H,3-8,13H2,1-2H3.
What are the key properties of 4-methylsulfonyl-N-octylaniline?
4-methylsulfonyl-N-octylaniline has a molecular weight of 283.44 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-N-octylaniline is sourced from PubChem (CID 43129283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).