1,1,1-trifluoro-N-pentylmethanesulfonamide

C6H12F3NO2S — CID 58427682

IUPAC1,1,1-trifluoro-N-pentylmethanesulfonamide
SMILESCCCCCNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H12F3NO2S/c1-2-3-4-5-10-13(11,12)6(7,8)9/h10H,2-5H2,1H3
InChIKeyVTMIOQAEOCUNPM-UHFFFAOYSA-N
MW219.23 g/mol
LogP1.62
Rot. Bonds5

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

1,1,1-trifluoro-N-pentylmethanesulfonamide (PubChem CID 58427682) has the molecular formula C6H12F3NO2S and a molecular weight of 219.23 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-pentylmethanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-pentylmethanesulfonamide
PubChem CID58427682
Molecular FormulaC6H12F3NO2S
Molecular Weight219.23 g/mol
Exact Mass219.05
IUPAC Name1,1,1-trifluoro-N-pentylmethanesulfonamide
SMILESCCCCCNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H12F3NO2S/c1-2-3-4-5-10-13(11,12)6(7,8)9/h10H,2-5H2,1H3
InChIKeyVTMIOQAEOCUNPM-UHFFFAOYSA-N
XLogP1.62
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.23
LogP ≤ 51.62
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-pentylmethanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-pentylmethanesulfonamide (CID 58427682) is 1,1,1-trifluoro-N-pentylmethanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-pentylmethanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-pentylmethanesulfonamide is CCCCCNS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-pentylmethanesulfonamide?
The InChIKey is VTMIOQAEOCUNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F3NO2S/c1-2-3-4-5-10-13(11,12)6(7,8)9/h10H,2-5H2,1H3.
What are the key properties of 1,1,1-trifluoro-N-pentylmethanesulfonamide?
1,1,1-trifluoro-N-pentylmethanesulfonamide has a molecular weight of 219.23 g/mol, XLogP of 1.62, 5 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-pentylmethanesulfonamide is sourced from PubChem (CID 58427682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).