2-[4-(trifluoromethyl)phenyl]ethynesulfonamide

C9H6F3NO2S — CID 174814107

IUPAC2-[4-(trifluoromethyl)phenyl]ethynesulfonamide
SMILESNS(=O)(=O)C#Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C9H6F3NO2S/c10-9(11,12)8-3-1-7(2-4-8)5-6-16(13,14)15/h1-4H,(H2,13,14,15)
InChIKeyGPHVYERDVSWUJA-UHFFFAOYSA-N
MW249.21 g/mol
LogP1.30
Rot. Bonds

About 2-[4-(trifluoromethyl)phenyl]ethynesulfonamide

2-[4-(trifluoromethyl)phenyl]ethynesulfonamide (PubChem CID 174814107) has the molecular formula C9H6F3NO2S and a molecular weight of 249.21 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)phenyl]ethynesulfonamide.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)phenyl]ethynesulfonamide
PubChem CID174814107
Molecular FormulaC9H6F3NO2S
Molecular Weight249.21 g/mol
Exact Mass249.01
IUPAC Name2-[4-(trifluoromethyl)phenyl]ethynesulfonamide
SMILESNS(=O)(=O)C#Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C9H6F3NO2S/c10-9(11,12)8-3-1-7(2-4-8)5-6-16(13,14)15/h1-4H,(H2,13,14,15)
InChIKeyGPHVYERDVSWUJA-UHFFFAOYSA-N
XLogP1.30
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.21
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(trifluoromethyl)-4-[2-[4-[2-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene
CID 86099970
1-(trifluoromethyl)-4-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]benzene
CID 143875518
ethane;1-(3-methylbut-1-ynyl)-4-(trifluoromethyl)benzene
CID 143067746
1-(trifluoromethyl)-4-[(E)-2-[4-[2-[4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]ethynyl]phenyl]ethenyl]benzene
CID 59221378
1-pent-1-ynyl-4-(trifluoromethyl)benzene
CID 68880068
2-amino-N-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 114777631
1-(3-methoxyprop-1-ynyl)-4-(trifluoromethyl)benzene
CID 21305207
1-(sulfamoylamino)-4-(trifluoromethyl)benzene
CID 10421755
3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylidene]pentane-2,4-dione
CID 175129271
1-hex-1-ynyl-4-(trifluoromethyl)benzene
CID 11736275
trimethyl-[10-[4-(trifluoromethyl)phenyl]deca-1,3,5,7,9-pentaynyl]silane
CID 102177171
3-(4-methylphenyl)-4-[4-[2-[4-[3-oxo-2,4-diphenyl-5-[4-(trifluoromethyl)phenyl]cyclopenta-1,4-dien-1-yl]phenyl]ethynyl]phenyl]-2,5-diphenylcyclopenta-2,4-dien-1-one
CID 123533466

Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)phenyl]ethynesulfonamide?
The IUPAC name of 2-[4-(trifluoromethyl)phenyl]ethynesulfonamide (CID 174814107) is 2-[4-(trifluoromethyl)phenyl]ethynesulfonamide.
What is the SMILES notation for 2-[4-(trifluoromethyl)phenyl]ethynesulfonamide?
The canonical SMILES for 2-[4-(trifluoromethyl)phenyl]ethynesulfonamide is NS(=O)(=O)C#Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[4-(trifluoromethyl)phenyl]ethynesulfonamide?
The InChIKey is GPHVYERDVSWUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NO2S/c10-9(11,12)8-3-1-7(2-4-8)5-6-16(13,14)15/h1-4H,(H2,13,14,15).
What are the key properties of 2-[4-(trifluoromethyl)phenyl]ethynesulfonamide?
2-[4-(trifluoromethyl)phenyl]ethynesulfonamide has a molecular weight of 249.21 g/mol, XLogP of 1.30, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)phenyl]ethynesulfonamide is sourced from PubChem (CID 174814107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).