N,N-dimethylmethanamine;4-(trifluoromethylsulfonyloxy)benzoic acid

C11H14F3NO5S — CID 173103797

IUPACN,N-dimethylmethanamine;4-(trifluoromethylsulfonyloxy)benzoic acid
SMILESCN(C)C.O=C(O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C8H5F3O5S.C3H9N/c9-8(10,11)17(14,15)16-6-3-1-5(2-4-6)7(12)13;1-4(2)3/h1-4H,(H,12,13);1-3H3
InChIKeyDTGQCUQAXLQLAV-UHFFFAOYSA-N
MW329.30 g/mol
LogP1.79
Rot. Bonds3

About N,N-dimethylmethanamine;4-(trifluoromethylsulfonyloxy)benzoic acid

N,N-dimethylmethanamine;4-(trifluoromethylsulfonyloxy)benzoic acid (PubChem CID 173103797) has the molecular formula C11H14F3NO5S and a molecular weight of 329.30 g/mol. Its IUPAC name is N,N-dimethylmethanamine;4-(trifluoromethylsulfonyloxy)benzoic acid.

Molecular Properties

Compound NameN,N-dimethylmethanamine;4-(trifluoromethylsulfonyloxy)benzoic acid
PubChem CID173103797
Molecular FormulaC11H14F3NO5S
Molecular Weight329.30 g/mol
Exact Mass329.05
IUPAC NameN,N-dimethylmethanamine;4-(trifluoromethylsulfonyloxy)benzoic acid
SMILESCN(C)C.O=C(O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C8H5F3O5S.C3H9N/c9-8(10,11)17(14,15)16-6-3-1-5(2-4-6)7(12)13;1-4(2)3/h1-4H,(H,12,13);1-3H3
InChIKeyDTGQCUQAXLQLAV-UHFFFAOYSA-N
XLogP1.79
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.30
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-(trifluoromethylsulfonyloxy)benzenesulfonic acid
CID 20671199
(4-chlorophenyl) trifluoromethanesulfonate
CID 581424
[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl] trifluoromethanesulfonate
CID 170861800
4-(trifluoromethylsulfonyloxy)phthalic acid
CID 87855598
2-hydroxy-2-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid
CID 101487578
bis[4-(trifluoromethylsulfonyloxy)phenyl]iodanium
CID 154723322
4-(2-methylpropylsulfonyloxy)benzoic acid
CID 121309371
[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
CID 11761662
(4-nitrosophenyl) trifluoromethanesulfonate
CID 174465384
[4-(trifluoromethylsulfonyloxy)phenyl]boronic acid
CID 101156352
[4-[C-(4-fluorophenyl)-N-[1-[methoxy(methyl)amino]ethylideneamino]carbonimidoyl]phenyl] trifluoromethanesulfonate
CID 56993367
[4-[1,2-bis(4-chlorophenyl)-2-oxoethyl]phenyl] trifluoromethanesulfonate
CID 11363822

Frequently Asked Questions

What is the IUPAC name of N,N-dimethylmethanamine;4-(trifluoromethylsulfonyloxy)benzoic acid?
The IUPAC name of N,N-dimethylmethanamine;4-(trifluoromethylsulfonyloxy)benzoic acid (CID 173103797) is N,N-dimethylmethanamine;4-(trifluoromethylsulfonyloxy)benzoic acid.
What is the SMILES notation for N,N-dimethylmethanamine;4-(trifluoromethylsulfonyloxy)benzoic acid?
The canonical SMILES for N,N-dimethylmethanamine;4-(trifluoromethylsulfonyloxy)benzoic acid is CN(C)C.O=C(O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of N,N-dimethylmethanamine;4-(trifluoromethylsulfonyloxy)benzoic acid?
The InChIKey is DTGQCUQAXLQLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3O5S.C3H9N/c9-8(10,11)17(14,15)16-6-3-1-5(2-4-6)7(12)13;1-4(2)3/h1-4H,(H,12,13);1-3H3.
What are the key properties of N,N-dimethylmethanamine;4-(trifluoromethylsulfonyloxy)benzoic acid?
N,N-dimethylmethanamine;4-(trifluoromethylsulfonyloxy)benzoic acid has a molecular weight of 329.30 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylmethanamine;4-(trifluoromethylsulfonyloxy)benzoic acid is sourced from PubChem (CID 173103797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).