1,1,2,2,3,3-hexafluoro-3-[4-(2-methylbutanoyloxy)phenoxy]sulfonylpropane-1-sulfonate

C14H13F6O8S2- — CID 123862992

IUPAC1,1,2,2,3,3-hexafluoro-3-[4-(2-methylbutanoyloxy)phenoxy]sulfonylpropane-1-sulfonate
SMILESCCC(C)C(=O)Oc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1
InChIInChI=1S/C14H14F6O8S2/c1-3-8(2)11(21)27-9-4-6-10(7-5-9)28-30(25,26)14(19,20)12(15,16)13(17,18)29(22,23)24/h4-8H,3H2,1-2H3,(H,22,23,24)/p-1
InChIKeyZIZXHLGTFHGBRH-UHFFFAOYSA-M
MW487.37 g/mol
LogP2.71
Rot. Bonds9

About 1,1,2,2,3,3-hexafluoro-3-[4-(2-methylbutanoyloxy)phenoxy]sulfonylpropane-1-sulfonate

1,1,2,2,3,3-hexafluoro-3-[4-(2-methylbutanoyloxy)phenoxy]sulfonylpropane-1-sulfonate (PubChem CID 123862992) has the molecular formula C14H13F6O8S2- and a molecular weight of 487.37 g/mol. Its IUPAC name is 1,1,2,2,3,3-hexafluoro-3-[4-(2-methylbutanoyloxy)phenoxy]sulfonylpropane-1-sulfonate.

Molecular Properties

Compound Name1,1,2,2,3,3-hexafluoro-3-[4-(2-methylbutanoyloxy)phenoxy]sulfonylpropane-1-sulfonate
PubChem CID123862992
Molecular FormulaC14H13F6O8S2-
Molecular Weight487.37 g/mol
Exact Mass487.00
IUPAC Name1,1,2,2,3,3-hexafluoro-3-[4-(2-methylbutanoyloxy)phenoxy]sulfonylpropane-1-sulfonate
SMILESCCC(C)C(=O)Oc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1
InChIInChI=1S/C14H14F6O8S2/c1-3-8(2)11(21)27-9-4-6-10(7-5-9)28-30(25,26)14(19,20)12(15,16)13(17,18)29(22,23)24/h4-8H,3H2,1-2H3,(H,22,23,24)/p-1
InChIKeyZIZXHLGTFHGBRH-UHFFFAOYSA-M
XLogP2.71
TPSA126.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.37
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 59503104
4-(2-methylbutanoyloxy)benzenesulfonate
CID 58391899
1,1,2,2,3,3-hexafluoro-3-[4-(4-methyl-3-oxohexanoyl)phenoxy]sulfonylpropane-1-sulfonic acid
CID 58363938
(4-hydroxyphenyl) 2-methylbutanoate
CID 14573373
[4-(3-methyl-2-oxopentyl)phenyl] 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate
CID 58363965
12-(2-methylbutanoyloxy)dodecyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate
CID 118011337
4-(2-methylbutanoyloxy)butyl 4-[1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate
CID 118638189
3-[4-[12-(2,2-dimethylbutanoyloxy)dodecoxycarbonyl]phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 123559266
[3-[2-[4-(3-ethylsulfonyl-1,1,2,2,3,3-hexafluoropropyl)sulfonyloxyphenyl]ethylamino]-3-oxopropyl] 2-methylbutanoate
CID 122682417
(4-phenylphenyl) (2S)-2-methylbutanoate
CID 18638110
1,1,3,3,3-pentafluoro-2-[4-(2-methylbutanoyloxy)benzoyl]oxypropane-1-sulfonic acid
CID 118186334
3-[4-(2,2-dimethylpropanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 129035770

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3-hexafluoro-3-[4-(2-methylbutanoyloxy)phenoxy]sulfonylpropane-1-sulfonate?
The IUPAC name of 1,1,2,2,3,3-hexafluoro-3-[4-(2-methylbutanoyloxy)phenoxy]sulfonylpropane-1-sulfonate (CID 123862992) is 1,1,2,2,3,3-hexafluoro-3-[4-(2-methylbutanoyloxy)phenoxy]sulfonylpropane-1-sulfonate.
What is the SMILES notation for 1,1,2,2,3,3-hexafluoro-3-[4-(2-methylbutanoyloxy)phenoxy]sulfonylpropane-1-sulfonate?
The canonical SMILES for 1,1,2,2,3,3-hexafluoro-3-[4-(2-methylbutanoyloxy)phenoxy]sulfonylpropane-1-sulfonate is CCC(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 1,1,2,2,3,3-hexafluoro-3-[4-(2-methylbutanoyloxy)phenoxy]sulfonylpropane-1-sulfonate?
The InChIKey is ZIZXHLGTFHGBRH-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H14F6O8S2/c1-3-8(2)11(21)27-9-4-6-10(7-5-9)28-30(25,26)14(19,20)12(15,16)13(17,18)29(22,23)24/h4-8H,3H2,1-2H3,(H,22,23,24)/p-1.
What are the key properties of 1,1,2,2,3,3-hexafluoro-3-[4-(2-methylbutanoyloxy)phenoxy]sulfonylpropane-1-sulfonate?
1,1,2,2,3,3-hexafluoro-3-[4-(2-methylbutanoyloxy)phenoxy]sulfonylpropane-1-sulfonate has a molecular weight of 487.37 g/mol, XLogP of 2.71, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3-hexafluoro-3-[4-(2-methylbutanoyloxy)phenoxy]sulfonylpropane-1-sulfonate is sourced from PubChem (CID 123862992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).