1,1-difluoro-N-pent-1-yn-3-ylmethanesulfonamide

C6H9F2NO2S — CID 106898613

IUPAC1,1-difluoro-N-pent-1-yn-3-ylmethanesulfonamide
SMILESC#CC(CC)NS(=O)(=O)C(F)F
InChIInChI=1S/C6H9F2NO2S/c1-3-5(4-2)9-12(10,11)6(7)8/h1,5-6,9H,4H2,2H3
InChIKeyCGTJIYSQGVODGQ-UHFFFAOYSA-N
MW197.21 g/mol
LogP0.54
Rot. Bonds4

About 1,1-difluoro-N-pent-1-yn-3-ylmethanesulfonamide

1,1-difluoro-N-pent-1-yn-3-ylmethanesulfonamide (PubChem CID 106898613) has the molecular formula C6H9F2NO2S and a molecular weight of 197.21 g/mol. Its IUPAC name is 1,1-difluoro-N-pent-1-yn-3-ylmethanesulfonamide.

Molecular Properties

Compound Name1,1-difluoro-N-pent-1-yn-3-ylmethanesulfonamide
PubChem CID106898613
Molecular FormulaC6H9F2NO2S
Molecular Weight197.21 g/mol
Exact Mass197.03
IUPAC Name1,1-difluoro-N-pent-1-yn-3-ylmethanesulfonamide
SMILESC#CC(CC)NS(=O)(=O)C(F)F
InChIInChI=1S/C6H9F2NO2S/c1-3-5(4-2)9-12(10,11)6(7)8/h1,5-6,9H,4H2,2H3
InChIKeyCGTJIYSQGVODGQ-UHFFFAOYSA-N
XLogP0.54
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.21
LogP ≤ 50.54
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-pent-1-yn-3-ylmethanesulfonamide?
The IUPAC name of 1,1-difluoro-N-pent-1-yn-3-ylmethanesulfonamide (CID 106898613) is 1,1-difluoro-N-pent-1-yn-3-ylmethanesulfonamide.
What is the SMILES notation for 1,1-difluoro-N-pent-1-yn-3-ylmethanesulfonamide?
The canonical SMILES for 1,1-difluoro-N-pent-1-yn-3-ylmethanesulfonamide is C#CC(CC)NS(=O)(=O)C(F)F.
What is the InChIKey of 1,1-difluoro-N-pent-1-yn-3-ylmethanesulfonamide?
The InChIKey is CGTJIYSQGVODGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2NO2S/c1-3-5(4-2)9-12(10,11)6(7)8/h1,5-6,9H,4H2,2H3.
What are the key properties of 1,1-difluoro-N-pent-1-yn-3-ylmethanesulfonamide?
1,1-difluoro-N-pent-1-yn-3-ylmethanesulfonamide has a molecular weight of 197.21 g/mol, XLogP of 0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-N-pent-1-yn-3-ylmethanesulfonamide is sourced from PubChem (CID 106898613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).