1,1,1-trifluoro-N-tridecylmethanesulfonamide

C14H28F3NO2S — CID 87227584

IUPAC1,1,1-trifluoro-N-tridecylmethanesulfonamide
SMILESCCCCCCCCCCCCCNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H28F3NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-21(19,20)14(15,16)17/h18H,2-13H2,1H3
InChIKeyTYJIEEHEWJRNDL-UHFFFAOYSA-N
MW331.44 g/mol
LogP4.74
Rot. Bonds13

About 1,1,1-trifluoro-N-tridecylmethanesulfonamide

1,1,1-trifluoro-N-tridecylmethanesulfonamide (PubChem CID 87227584) has the molecular formula C14H28F3NO2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-tridecylmethanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-tridecylmethanesulfonamide
PubChem CID87227584
Molecular FormulaC14H28F3NO2S
Molecular Weight331.44 g/mol
Exact Mass331.18
IUPAC Name1,1,1-trifluoro-N-tridecylmethanesulfonamide
SMILESCCCCCCCCCCCCCNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H28F3NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-21(19,20)14(15,16)17/h18H,2-13H2,1H3
InChIKeyTYJIEEHEWJRNDL-UHFFFAOYSA-N
XLogP4.74
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 54.74
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-tridecylmethanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-tridecylmethanesulfonamide (CID 87227584) is 1,1,1-trifluoro-N-tridecylmethanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-tridecylmethanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-tridecylmethanesulfonamide is CCCCCCCCCCCCCNS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-tridecylmethanesulfonamide?
The InChIKey is TYJIEEHEWJRNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28F3NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-21(19,20)14(15,16)17/h18H,2-13H2,1H3.
What are the key properties of 1,1,1-trifluoro-N-tridecylmethanesulfonamide?
1,1,1-trifluoro-N-tridecylmethanesulfonamide has a molecular weight of 331.44 g/mol, XLogP of 4.74, 13 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-tridecylmethanesulfonamide is sourced from PubChem (CID 87227584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).