2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

C12H17F5O7S — CID 59503169

IUPAC2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
SMILESCCC(C)(C)C(=O)OCCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C12H17F5O7S/c1-4-10(2,3)9(19)23-6-5-7(18)24-8(11(13,14)15)12(16,17)25(20,21)22/h8H,4-6H2,1-3H3,(H,20,21,22)
InChIKeyAILGCRYQZDZMTR-UHFFFAOYSA-N
MW400.32 g/mol
LogP2.31
Rot. Bonds8

About 2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (PubChem CID 59503169) has the molecular formula C12H17F5O7S and a molecular weight of 400.32 g/mol. Its IUPAC name is 2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
PubChem CID59503169
Molecular FormulaC12H17F5O7S
Molecular Weight400.32 g/mol
Exact Mass400.06
IUPAC Name2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
SMILESCCC(C)(C)C(=O)OCCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C12H17F5O7S/c1-4-10(2,3)9(19)23-6-5-7(18)24-8(11(13,14)15)12(16,17)25(20,21)22/h8H,4-6H2,1-3H3,(H,20,21,22)
InChIKeyAILGCRYQZDZMTR-UHFFFAOYSA-N
XLogP2.31
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.32
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
[4,4,4-trifluoro-3-(trifluoromethyl)butyl] 2,2-dimethylbutanoate
CID 89179373
2-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl 2,2-dimethylbutanoate
CID 87414406
N,N-dimethylmethanamine;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 171927796
3-oxo-3-(1,1,1,3,3-pentafluorobutan-2-yloxy)propane-1-sulfonic acid
CID 167583697
2-ethylsulfonylethyl 2,2-dimethylbutanoate
CID 118346141
[2-(2,2-difluoropropoxy)-2-oxoethyl] 2,2-dimethylbutanoate;[2-oxo-2-(1,1,1-trifluoropropan-2-yloxy)ethyl] 2,2-dimethylbutanoate;[3-oxo-3-(1,1,1-trifluoropropan-2-yloxy)propyl] 2,2-dimethylbutanoate;[3-oxo-3-(3,3,3-trifluoropropoxy)propyl] 2,2-dimethylbutanoate
CID 123144176
[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-3-oxopropyl] 2-methylbutanoate;rubidium(1+)
CID 59360543
2-methylsulfonylethyl 2,2-dimethylbutanoate
CID 118346136
2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;dimethyl(phenyl)sulfanium
CID 158104341
[2-(2,2-dimethylbutanoyloxy)-1,1-difluoroethyl]sulfonyloxidanium
CID 123275050
2-(2-cyclopentyloxyacetyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 58091887

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The IUPAC name of 2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (CID 59503169) is 2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The canonical SMILES for 2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is CCC(C)(C)C(=O)OCCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The InChIKey is AILGCRYQZDZMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F5O7S/c1-4-10(2,3)9(19)23-6-5-7(18)24-8(11(13,14)15)12(16,17)25(20,21)22/h8H,4-6H2,1-3H3,(H,20,21,22).
What are the key properties of 2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid has a molecular weight of 400.32 g/mol, XLogP of 2.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is sourced from PubChem (CID 59503169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).