N,N-dimethyl-2-sulfonylethenamine;1-[3-(trifluoromethyl)phenyl]ethanone

C13H14F3NO3S — CID 88612939

IUPACN,N-dimethyl-2-sulfonylethenamine;1-[3-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)c1cccc(C(F)(F)F)c1.CN(C)C=C=S(=O)=O
InChIInChI=1S/C9H7F3O.C4H7NO2S/c1-6(13)7-3-2-4-8(5-7)9(10,11)12;1-5(2)3-4-8(6)7/h2-5H,1H3;3H,1-2H3
InChIKeySSUCJCHYYHFXPF-UHFFFAOYSA-N
MW321.32 g/mol
LogP2.25
Rot. Bonds2

About N,N-dimethyl-2-sulfonylethenamine;1-[3-(trifluoromethyl)phenyl]ethanone

N,N-dimethyl-2-sulfonylethenamine;1-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 88612939) has the molecular formula C13H14F3NO3S and a molecular weight of 321.32 g/mol. Its IUPAC name is N,N-dimethyl-2-sulfonylethenamine;1-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound NameN,N-dimethyl-2-sulfonylethenamine;1-[3-(trifluoromethyl)phenyl]ethanone
PubChem CID88612939
Molecular FormulaC13H14F3NO3S
Molecular Weight321.32 g/mol
Exact Mass321.06
IUPAC NameN,N-dimethyl-2-sulfonylethenamine;1-[3-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)c1cccc(C(F)(F)F)c1.CN(C)C=C=S(=O)=O
InChIInChI=1S/C9H7F3O.C4H7NO2S/c1-6(13)7-3-2-4-8(5-7)9(10,11)12;1-5(2)3-4-8(6)7/h2-5H,1H3;3H,1-2H3
InChIKeySSUCJCHYYHFXPF-UHFFFAOYSA-N
XLogP2.25
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-sulfonylethenamine;1-[3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of N,N-dimethyl-2-sulfonylethenamine;1-[3-(trifluoromethyl)phenyl]ethanone (CID 88612939) is N,N-dimethyl-2-sulfonylethenamine;1-[3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for N,N-dimethyl-2-sulfonylethenamine;1-[3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for N,N-dimethyl-2-sulfonylethenamine;1-[3-(trifluoromethyl)phenyl]ethanone is CC(=O)c1cccc(C(F)(F)F)c1.CN(C)C=C=S(=O)=O.
What is the InChIKey of N,N-dimethyl-2-sulfonylethenamine;1-[3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is SSUCJCHYYHFXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O.C4H7NO2S/c1-6(13)7-3-2-4-8(5-7)9(10,11)12;1-5(2)3-4-8(6)7/h2-5H,1H3;3H,1-2H3.
What are the key properties of N,N-dimethyl-2-sulfonylethenamine;1-[3-(trifluoromethyl)phenyl]ethanone?
N,N-dimethyl-2-sulfonylethenamine;1-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 321.32 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-sulfonylethenamine;1-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 88612939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).