1,1-difluoro-N-hex-5-yn-3-ylmethanesulfonamide

C7H11F2NO2S — CID 115650467

IUPAC1,1-difluoro-N-hex-5-yn-3-ylmethanesulfonamide
SMILESC#CCC(CC)NS(=O)(=O)C(F)F
InChIInChI=1S/C7H11F2NO2S/c1-3-5-6(4-2)10-13(11,12)7(8)9/h1,6-7,10H,4-5H2,2H3
InChIKeyWXLYNYZCXYFBCE-UHFFFAOYSA-N
MW211.23 g/mol
LogP0.93
Rot. Bonds5

About 1,1-difluoro-N-hex-5-yn-3-ylmethanesulfonamide

1,1-difluoro-N-hex-5-yn-3-ylmethanesulfonamide (PubChem CID 115650467) has the molecular formula C7H11F2NO2S and a molecular weight of 211.23 g/mol. Its IUPAC name is 1,1-difluoro-N-hex-5-yn-3-ylmethanesulfonamide.

Molecular Properties

Compound Name1,1-difluoro-N-hex-5-yn-3-ylmethanesulfonamide
PubChem CID115650467
Molecular FormulaC7H11F2NO2S
Molecular Weight211.23 g/mol
Exact Mass211.05
IUPAC Name1,1-difluoro-N-hex-5-yn-3-ylmethanesulfonamide
SMILESC#CCC(CC)NS(=O)(=O)C(F)F
InChIInChI=1S/C7H11F2NO2S/c1-3-5-6(4-2)10-13(11,12)7(8)9/h1,6-7,10H,4-5H2,2H3
InChIKeyWXLYNYZCXYFBCE-UHFFFAOYSA-N
XLogP0.93
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.23
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-N-hex-5-yn-3-ylmethanesulfonamide?
The IUPAC name of 1,1-difluoro-N-hex-5-yn-3-ylmethanesulfonamide (CID 115650467) is 1,1-difluoro-N-hex-5-yn-3-ylmethanesulfonamide.
What is the SMILES notation for 1,1-difluoro-N-hex-5-yn-3-ylmethanesulfonamide?
The canonical SMILES for 1,1-difluoro-N-hex-5-yn-3-ylmethanesulfonamide is C#CCC(CC)NS(=O)(=O)C(F)F.
What is the InChIKey of 1,1-difluoro-N-hex-5-yn-3-ylmethanesulfonamide?
The InChIKey is WXLYNYZCXYFBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F2NO2S/c1-3-5-6(4-2)10-13(11,12)7(8)9/h1,6-7,10H,4-5H2,2H3.
What are the key properties of 1,1-difluoro-N-hex-5-yn-3-ylmethanesulfonamide?
1,1-difluoro-N-hex-5-yn-3-ylmethanesulfonamide has a molecular weight of 211.23 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-N-hex-5-yn-3-ylmethanesulfonamide is sourced from PubChem (CID 115650467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).