1,1-difluoro-N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]methanesulfonamide

C11H11F2NO3S — CID 54966686

IUPAC1,1-difluoro-N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]methanesulfonamide
SMILESO=S(=O)(NCc1cccc(C#CCO)c1)C(F)F
InChIInChI=1S/C11H11F2NO3S/c12-11(13)18(16,17)14-8-10-4-1-3-9(7-10)5-2-6-15/h1,3-4,7,11,14-15H,6,8H2
InChIKeyUMIQPEIVVALWHF-UHFFFAOYSA-N
MW275.28 g/mol
LogP0.67
Rot. Bonds4

About 1,1-difluoro-N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]methanesulfonamide

1,1-difluoro-N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]methanesulfonamide (PubChem CID 54966686) has the molecular formula C11H11F2NO3S and a molecular weight of 275.28 g/mol. Its IUPAC name is 1,1-difluoro-N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound Name1,1-difluoro-N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]methanesulfonamide
PubChem CID54966686
Molecular FormulaC11H11F2NO3S
Molecular Weight275.28 g/mol
Exact Mass275.04
IUPAC Name1,1-difluoro-N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]methanesulfonamide
SMILESO=S(=O)(NCc1cccc(C#CCO)c1)C(F)F
InChIInChI=1S/C11H11F2NO3S/c12-11(13)18(16,17)14-8-10-4-1-3-9(7-10)5-2-6-15/h1,3-4,7,11,14-15H,6,8H2
InChIKeyUMIQPEIVVALWHF-UHFFFAOYSA-N
XLogP0.67
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]methanesulfonamide?
The IUPAC name of 1,1-difluoro-N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]methanesulfonamide (CID 54966686) is 1,1-difluoro-N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]methanesulfonamide.
What is the SMILES notation for 1,1-difluoro-N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]methanesulfonamide?
The canonical SMILES for 1,1-difluoro-N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]methanesulfonamide is O=S(=O)(NCc1cccc(C#CCO)c1)C(F)F.
What is the InChIKey of 1,1-difluoro-N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]methanesulfonamide?
The InChIKey is UMIQPEIVVALWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO3S/c12-11(13)18(16,17)14-8-10-4-1-3-9(7-10)5-2-6-15/h1,3-4,7,11,14-15H,6,8H2.
What are the key properties of 1,1-difluoro-N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]methanesulfonamide?
1,1-difluoro-N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]methanesulfonamide has a molecular weight of 275.28 g/mol, XLogP of 0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-N-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 54966686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).