N,N-dimethylmethanamine;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

C11H20F5NO5S — CID 171927796

IUPACN,N-dimethylmethanamine;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
SMILESCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O.CN(C)C
InChIInChI=1S/C8H11F5O5S.C3H9N/c1-6(2,3)5(14)18-4(7(9,10)11)8(12,13)19(15,16)17;1-4(2)3/h4H,1-3H3,(H,15,16,17);1-3H3
InChIKeyFITFVJBXPHOFJX-UHFFFAOYSA-N
MW373.34 g/mol
LogP2.16
Rot. Bonds3

About N,N-dimethylmethanamine;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

N,N-dimethylmethanamine;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (PubChem CID 171927796) has the molecular formula C11H20F5NO5S and a molecular weight of 373.34 g/mol. Its IUPAC name is N,N-dimethylmethanamine;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.

Molecular Properties

Compound NameN,N-dimethylmethanamine;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
PubChem CID171927796
Molecular FormulaC11H20F5NO5S
Molecular Weight373.34 g/mol
Exact Mass373.10
IUPAC NameN,N-dimethylmethanamine;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
SMILESCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O.CN(C)C
InChIInChI=1S/C8H11F5O5S.C3H9N/c1-6(2,3)5(14)18-4(7(9,10)11)8(12,13)19(15,16)17;1-4(2)3/h4H,1-3H3,(H,15,16,17);1-3H3
InChIKeyFITFVJBXPHOFJX-UHFFFAOYSA-N
XLogP2.16
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.34
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;trimethylazanium
CID 86616367
1,1,3,3,3-pentafluoro-2-[6-oxo-6-(1,1,1,3,3-pentafluorobutan-2-yloxy)hexanoyl]oxypropane-1-sulfonic acid
CID 118463316
[1-[2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropyl]sulfonyloxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] benzoate
CID 91410457
2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 59503169
2-[3,5-di(propan-2-yl)benzoyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 129070078
1,1,3,3,3-pentafluoro-2-(4-fluorobenzoyl)oxypropane-1-sulfonic acid
CID 129070728
N,N,2,2-tetramethylpropanamide;trifluoromethanesulfonic acid
CID 158997566
1,1,3,3,3-pentafluoro-2-(2,3,5,6-tetraiodo-4-prop-1-en-2-ylbenzoyl)oxypropane-1-sulfonic acid
CID 170225256
2-(4-chlorobenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 129070567
diaminomethyl 2,2-dimethylpropanoate
CID 163435332
2-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 176635040
1,1,3,3,3-pentafluoro-2-(phenylcarbamoyloxy)propane-1-sulfonic acid
CID 129070483

Frequently Asked Questions

What is the IUPAC name of N,N-dimethylmethanamine;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The IUPAC name of N,N-dimethylmethanamine;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (CID 171927796) is N,N-dimethylmethanamine;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.
What is the SMILES notation for N,N-dimethylmethanamine;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The canonical SMILES for N,N-dimethylmethanamine;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is CC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O.CN(C)C.
What is the InChIKey of N,N-dimethylmethanamine;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The InChIKey is FITFVJBXPHOFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F5O5S.C3H9N/c1-6(2,3)5(14)18-4(7(9,10)11)8(12,13)19(15,16)17;1-4(2)3/h4H,1-3H3,(H,15,16,17);1-3H3.
What are the key properties of N,N-dimethylmethanamine;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
N,N-dimethylmethanamine;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid has a molecular weight of 373.34 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylmethanamine;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is sourced from PubChem (CID 171927796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).