[3-(trideuteriomethylcarbamoyl)phenyl] trifluoromethanesulfonate

C9H8F3NO4S — CID 53465157

IUPAC[3-(trideuteriomethylcarbamoyl)phenyl] trifluoromethanesulfonate
SMILES[2H]C([2H])([2H])NC(=O)c1cccc(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C9H8F3NO4S/c1-13-8(14)6-3-2-4-7(5-6)17-18(15,16)9(10,11)12/h2-5H,1H3,(H,13,14)/i1D3
InChIKeyVNXCEZXZPNISFP-FIBGUPNXSA-N
MW286.25 g/mol
LogP1.27
Rot. Bonds4

About [3-(trideuteriomethylcarbamoyl)phenyl] trifluoromethanesulfonate

[3-(trideuteriomethylcarbamoyl)phenyl] trifluoromethanesulfonate (PubChem CID 53465157) has the molecular formula C9H8F3NO4S and a molecular weight of 286.25 g/mol. Its IUPAC name is [3-(trideuteriomethylcarbamoyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-(trideuteriomethylcarbamoyl)phenyl] trifluoromethanesulfonate
PubChem CID53465157
Molecular FormulaC9H8F3NO4S
Molecular Weight286.25 g/mol
Exact Mass286.03
IUPAC Name[3-(trideuteriomethylcarbamoyl)phenyl] trifluoromethanesulfonate
SMILES[2H]C([2H])([2H])NC(=O)c1cccc(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C9H8F3NO4S/c1-13-8(14)6-3-2-4-7(5-6)17-18(15,16)9(10,11)12/h2-5H,1H3,(H,13,14)/i1D3
InChIKeyVNXCEZXZPNISFP-FIBGUPNXSA-N
XLogP1.27
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(3-tert-butylphenyl) trifluoromethanesulfonate
CID 22261847
(6-benzamidonaphthalen-2-yl) trifluoromethanesulfonate
CID 135008769
(3-acetylphenyl) 4-(methylcarbamoyl)benzenesulfonate
CID 24525642
[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
CID 11761662
(3-ethynylphenyl) trifluoromethanesulfonate
CID 101373123
(2R)-2-[[3-(trifluoromethoxy)benzoyl]amino]propanoic acid
CID 120526943
(2S)-2-[[3-(trifluoromethoxy)benzoyl]amino]propanoic acid
CID 120525960
[3,5-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 19421193
methyl (3S)-3-cyclopropyl-2-fluoro-2-methyl-3-[3-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 146316666
[3-[(5-tert-butylthiophene-2-carbonyl)amino]phenyl] trifluoromethanesulfonate
CID 175097839
3-[3-(trifluoromethylsulfonyloxy)phenyl]propylcarbamic acid
CID 91117136
4-(trifluoromethylsulfonyloxy)phthalic acid
CID 87855598

Frequently Asked Questions

What is the IUPAC name of [3-(trideuteriomethylcarbamoyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-(trideuteriomethylcarbamoyl)phenyl] trifluoromethanesulfonate (CID 53465157) is [3-(trideuteriomethylcarbamoyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-(trideuteriomethylcarbamoyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-(trideuteriomethylcarbamoyl)phenyl] trifluoromethanesulfonate is [2H]C([2H])([2H])NC(=O)c1cccc(OS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of [3-(trideuteriomethylcarbamoyl)phenyl] trifluoromethanesulfonate?
The InChIKey is VNXCEZXZPNISFP-FIBGUPNXSA-N. The full InChI is InChI=1S/C9H8F3NO4S/c1-13-8(14)6-3-2-4-7(5-6)17-18(15,16)9(10,11)12/h2-5H,1H3,(H,13,14)/i1D3.
What are the key properties of [3-(trideuteriomethylcarbamoyl)phenyl] trifluoromethanesulfonate?
[3-(trideuteriomethylcarbamoyl)phenyl] trifluoromethanesulfonate has a molecular weight of 286.25 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trideuteriomethylcarbamoyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 53465157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).