ethane;4-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]benzenesulfonamide

C12H14F3NO3S — CID 143172848

IUPACethane;4-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]benzenesulfonamide
SMILESCC.NS(=O)(=O)c1ccc(/C=C/C(=O)C(F)(F)F)cc1
InChIInChI=1S/C10H8F3NO3S.C2H6/c11-10(12,13)9(15)6-3-7-1-4-8(5-2-7)18(14,16)17;1-2/h1-6H,(H2,14,16,17);1-2H3/b6-3+;
InChIKeyLQGYZHFCLPACBT-ZIKNSQGESA-N
MW309.31 g/mol
LogP2.50
Rot. Bonds3

About ethane;4-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]benzenesulfonamide

ethane;4-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]benzenesulfonamide (PubChem CID 143172848) has the molecular formula C12H14F3NO3S and a molecular weight of 309.31 g/mol. Its IUPAC name is ethane;4-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]benzenesulfonamide.

Molecular Properties

Compound Nameethane;4-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]benzenesulfonamide
PubChem CID143172848
Molecular FormulaC12H14F3NO3S
Molecular Weight309.31 g/mol
Exact Mass309.06
IUPAC Nameethane;4-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]benzenesulfonamide
SMILESCC.NS(=O)(=O)c1ccc(/C=C/C(=O)C(F)(F)F)cc1
InChIInChI=1S/C10H8F3NO3S.C2H6/c11-10(12,13)9(15)6-3-7-1-4-8(5-2-7)18(14,16)17;1-2/h1-6H,(H2,14,16,17);1-2H3/b6-3+;
InChIKeyLQGYZHFCLPACBT-ZIKNSQGESA-N
XLogP2.50
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1,1,1-trifluoro-4-(4-methylsulfanylphenyl)but-3-en-2-one
CID 57032546
4-(2-bromoethenyl)benzenesulfonamide
CID 141164690
(E)-3-(4-chlorophenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 809685
tert-butyl 2-[4-(4,4,4-trifluoro-3-oxobut-1-enyl)phenoxy]acetate
CID 57277064
3-[4-(2,2,2-trifluoroacetyl)phenyl]prop-2-enamide
CID 169482522
[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187453
N-[4-(4-sulfamoylphenyl)but-3-enyl]acetamide
CID 170489078
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-(4-sulfamoylphenyl)prop-2-enamide
CID 24640586
3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]prop-2-enamide
CID 2749161
(3E,5E)-6-(4-bromophenyl)-1,1,1-trifluorohexa-3,5-dien-2-one
CID 10780875
3-(4-bromophenyl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide
CID 3477779
(E)-N-methyl-3-phenyl-N-[1-(4-sulfamoylphenyl)ethyl]prop-2-enamide
CID 17480995

Frequently Asked Questions

What is the IUPAC name of ethane;4-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]benzenesulfonamide?
The IUPAC name of ethane;4-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]benzenesulfonamide (CID 143172848) is ethane;4-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]benzenesulfonamide.
What is the SMILES notation for ethane;4-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]benzenesulfonamide?
The canonical SMILES for ethane;4-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]benzenesulfonamide is CC.NS(=O)(=O)c1ccc(/C=C/C(=O)C(F)(F)F)cc1.
What is the InChIKey of ethane;4-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]benzenesulfonamide?
The InChIKey is LQGYZHFCLPACBT-ZIKNSQGESA-N. The full InChI is InChI=1S/C10H8F3NO3S.C2H6/c11-10(12,13)9(15)6-3-7-1-4-8(5-2-7)18(14,16)17;1-2/h1-6H,(H2,14,16,17);1-2H3/b6-3+;.
What are the key properties of ethane;4-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]benzenesulfonamide?
ethane;4-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]benzenesulfonamide has a molecular weight of 309.31 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]benzenesulfonamide is sourced from PubChem (CID 143172848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).