3-[4-(2,2-dimethylpropanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

C14H14F6O8S2 — CID 129035770

IUPAC3-[4-(2,2-dimethylpropanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
SMILESCC(C)(C)C(=O)Oc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc1
InChIInChI=1S/C14H14F6O8S2/c1-11(2,3)10(21)27-8-4-6-9(7-5-8)28-30(25,26)14(19,20)12(15,16)13(17,18)29(22,23)24/h4-7H,1-3H3,(H,22,23,24)
InChIKeyKJXKXTRBCVXLKR-UHFFFAOYSA-N
MW488.38 g/mol
LogP3.06
Rot. Bonds7

About 3-[4-(2,2-dimethylpropanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

3-[4-(2,2-dimethylpropanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (PubChem CID 129035770) has the molecular formula C14H14F6O8S2 and a molecular weight of 488.38 g/mol. Its IUPAC name is 3-[4-(2,2-dimethylpropanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-(2,2-dimethylpropanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
PubChem CID129035770
Molecular FormulaC14H14F6O8S2
Molecular Weight488.38 g/mol
Exact Mass488.00
IUPAC Name3-[4-(2,2-dimethylpropanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
SMILESCC(C)(C)C(=O)Oc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc1
InChIInChI=1S/C14H14F6O8S2/c1-11(2,3)10(21)27-8-4-6-9(7-5-8)28-30(25,26)14(19,20)12(15,16)13(17,18)29(22,23)24/h4-7H,1-3H3,(H,22,23,24)
InChIKeyKJXKXTRBCVXLKR-UHFFFAOYSA-N
XLogP3.06
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.38
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,1,2,2,3,3-hexafluoro-3-(4-methylphenoxy)sulfonylpropane-1-sulfonic acid
CID 58364139
3-(3,5-ditert-butylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 59833693
Propanoic acid, 2,2-dimethyl-, 4-sulfophenyl ester, sodium salt (1:1)
CID 57369946
1,1,2,2,3,3-hexafluoro-3-[4-(4-methyl-3-oxohexanoyl)phenoxy]sulfonylpropane-1-sulfonic acid
CID 58363938
[4-[2-[difluoro(oxido)-λ4-sulfanyl]-1,1,2,2-tetrafluoroethyl]sulfonyloxyphenyl] 2,2-dimethylbutanoate
CID 140866340
1,1,2,2,3,3-hexafluoro-3-[3-(methylamino)phenoxy]sulfonylpropane-1-sulfonic acid
CID 126656761
3-(3-ethylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 88914802
1,1,2,2,3,3-hexafluoro-3-[4-[4,6,8,10-tetrakis[4-(1,1,2,2,3,3-hexafluoro-3-sulfopropyl)sulfonyloxyphenyl]dodecan-2-yl]phenoxy]sulfonylpropane-1-sulfonic acid
CID 122415379
1,1,2,2,3,3-hexafluoro-3-[4-(2-methylbutanoyloxy)phenoxy]sulfonylpropane-1-sulfonate
CID 123862992
[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] 2,2-dimethylpropanoate
CID 126558090
3-[4-[1-(4-ethenylphenoxy)sulfonylethoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 88543031
3-[4-[2-[5-(2,2-dimethylbutanoyloxy)-2-bicyclo[2.2.1]heptanyl]-2-oxoethyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 118124238

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,2-dimethylpropanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The IUPAC name of 3-[4-(2,2-dimethylpropanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (CID 129035770) is 3-[4-(2,2-dimethylpropanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.
What is the SMILES notation for 3-[4-(2,2-dimethylpropanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The canonical SMILES for 3-[4-(2,2-dimethylpropanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is CC(C)(C)C(=O)Oc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)cc1.
What is the InChIKey of 3-[4-(2,2-dimethylpropanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The InChIKey is KJXKXTRBCVXLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F6O8S2/c1-11(2,3)10(21)27-8-4-6-9(7-5-8)28-30(25,26)14(19,20)12(15,16)13(17,18)29(22,23)24/h4-7H,1-3H3,(H,22,23,24).
What are the key properties of 3-[4-(2,2-dimethylpropanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
3-[4-(2,2-dimethylpropanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid has a molecular weight of 488.38 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,2-dimethylpropanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is sourced from PubChem (CID 129035770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).