1,1,1-trifluoro-N-octylmethanesulfonamide

C9H18F3NO2S — CID 54527163

IUPAC1,1,1-trifluoro-N-octylmethanesulfonamide
SMILESCCCCCCCCNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H18F3NO2S/c1-2-3-4-5-6-7-8-13-16(14,15)9(10,11)12/h13H,2-8H2,1H3
InChIKeyAMWMAAOZNNVNIQ-UHFFFAOYSA-N
MW261.31 g/mol
LogP2.79
Rot. Bonds8

About 1,1,1-trifluoro-N-octylmethanesulfonamide

1,1,1-trifluoro-N-octylmethanesulfonamide (PubChem CID 54527163) has the molecular formula C9H18F3NO2S and a molecular weight of 261.31 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-octylmethanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-octylmethanesulfonamide
PubChem CID54527163
Molecular FormulaC9H18F3NO2S
Molecular Weight261.31 g/mol
Exact Mass261.10
IUPAC Name1,1,1-trifluoro-N-octylmethanesulfonamide
SMILESCCCCCCCCNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H18F3NO2S/c1-2-3-4-5-6-7-8-13-16(14,15)9(10,11)12/h13H,2-8H2,1H3
InChIKeyAMWMAAOZNNVNIQ-UHFFFAOYSA-N
XLogP2.79
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1,1,1-trifluoro-N-octylmethanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-octylmethanesulfonamide (CID 54527163) is 1,1,1-trifluoro-N-octylmethanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-octylmethanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-octylmethanesulfonamide is CCCCCCCCNS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-octylmethanesulfonamide?
The InChIKey is AMWMAAOZNNVNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3NO2S/c1-2-3-4-5-6-7-8-13-16(14,15)9(10,11)12/h13H,2-8H2,1H3.
What are the key properties of 1,1,1-trifluoro-N-octylmethanesulfonamide?
1,1,1-trifluoro-N-octylmethanesulfonamide has a molecular weight of 261.31 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-octylmethanesulfonamide is sourced from PubChem (CID 54527163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).