1,1,1-trifluoro-N-oxido-N-pentylmethanesulfonamide

C6H11F3NO3S- — CID 163735024

IUPAC1,1,1-trifluoro-N-oxido-N-pentylmethanesulfonamide
SMILESCCCCCN([O-])S(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H11F3NO3S/c1-2-3-4-5-10(11)14(12,13)6(7,8)9/h2-5H2,1H3/q-1
InChIKeyCTFYBTMOTQTFEU-UHFFFAOYSA-N
MW234.22 g/mol
LogP1.83
Rot. Bonds5

About 1,1,1-trifluoro-N-oxido-N-pentylmethanesulfonamide

1,1,1-trifluoro-N-oxido-N-pentylmethanesulfonamide (PubChem CID 163735024) has the molecular formula C6H11F3NO3S- and a molecular weight of 234.22 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-oxido-N-pentylmethanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-oxido-N-pentylmethanesulfonamide
PubChem CID163735024
Molecular FormulaC6H11F3NO3S-
Molecular Weight234.22 g/mol
Exact Mass234.04
IUPAC Name1,1,1-trifluoro-N-oxido-N-pentylmethanesulfonamide
SMILESCCCCCN([O-])S(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H11F3NO3S/c1-2-3-4-5-10(11)14(12,13)6(7,8)9/h2-5H2,1H3/q-1
InChIKeyCTFYBTMOTQTFEU-UHFFFAOYSA-N
XLogP1.83
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,1,1-trifluoro-N-oxido-N-pentylmethanesulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-oxido-N-pentylmethanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-oxido-N-pentylmethanesulfonamide (CID 163735024) is 1,1,1-trifluoro-N-oxido-N-pentylmethanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-oxido-N-pentylmethanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-oxido-N-pentylmethanesulfonamide is CCCCCN([O-])S(=O)(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-oxido-N-pentylmethanesulfonamide?
The InChIKey is CTFYBTMOTQTFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F3NO3S/c1-2-3-4-5-10(11)14(12,13)6(7,8)9/h2-5H2,1H3/q-1.
What are the key properties of 1,1,1-trifluoro-N-oxido-N-pentylmethanesulfonamide?
1,1,1-trifluoro-N-oxido-N-pentylmethanesulfonamide has a molecular weight of 234.22 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-oxido-N-pentylmethanesulfonamide is sourced from PubChem (CID 163735024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).