3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate

C13H13F6O6S2- — CID 59503104

IUPAC3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
SMILESCCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1
InChIInChI=1S/C13H14F6O6S2/c1-3-8(2)9-4-6-10(7-5-9)25-27(23,24)13(18,19)11(14,15)12(16,17)26(20,21)22/h4-8H,3H2,1-2H3,(H,20,21,22)/p-1
InChIKeyUSYHHROAQHNXCR-UHFFFAOYSA-M
MW443.36 g/mol
LogP3.27
Rot. Bonds8

About 3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate

3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate (PubChem CID 59503104) has the molecular formula C13H13F6O6S2- and a molecular weight of 443.36 g/mol. Its IUPAC name is 3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate.

Molecular Properties

Compound Name3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
PubChem CID59503104
Molecular FormulaC13H13F6O6S2-
Molecular Weight443.36 g/mol
Exact Mass443.01
IUPAC Name3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
SMILESCCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1
InChIInChI=1S/C13H14F6O6S2/c1-3-8(2)9-4-6-10(7-5-9)25-27(23,24)13(18,19)11(14,15)12(16,17)26(20,21)22/h4-8H,3H2,1-2H3,(H,20,21,22)/p-1
InChIKeyUSYHHROAQHNXCR-UHFFFAOYSA-M
XLogP3.27
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.36
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', '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

(4-butan-2-ylphenyl) 1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propane-1-sulfonate
CID 59503076
1,1,2,2,3,3-hexafluoro-3-[4-(2-methylbutanoyloxy)phenoxy]sulfonylpropane-1-sulfonate
CID 123862992
[2-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2-tetrafluoroethyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 58031038
4-(4-butan-2-ylphenoxy)butane-1-sulfonate;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;[3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;tris(triphenylsulfanium)
CID 161085968
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
2-(4-butan-2-ylphenoxy)-1,1-difluoropropane-1-sulfonic acid
CID 118423882
(4-butan-2-ylphenoxy)methyl 1,1,2,2,3,3-hexafluoro-3-(methylsulfonylsulfamoyl)propane-1-sulfonate
CID 58363951
2-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate
CID 58364046
butan-2-yl 4-butan-2-ylbenzenesulfonate
CID 20754274
4-[(2R)-butan-2-yl]benzenesulfonate
CID 140600971
2-[2-(4-butan-2-ylphenoxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate
CID 59222745
sodium;4-butan-2-ylphenol;3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;tert-butyl 2,2-dimethylbutanoate;tert-butyl 2-methylprop-2-enoate;bis(4-ethenylphenol);bis(3-(4-ethenylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);(4-ethenylphenyl) acetate;(4-ethenylphenyl) 1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropane-1-sulfonate;bis(triphenylsulfanium)
CID 159201174

Frequently Asked Questions

What is the IUPAC name of 3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate?
The IUPAC name of 3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate (CID 59503104) is 3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate.
What is the SMILES notation for 3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate?
The canonical SMILES for 3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate is CCC(C)c1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.
What is the InChIKey of 3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate?
The InChIKey is USYHHROAQHNXCR-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H14F6O6S2/c1-3-8(2)9-4-6-10(7-5-9)25-27(23,24)13(18,19)11(14,15)12(16,17)26(20,21)22/h4-8H,3H2,1-2H3,(H,20,21,22)/p-1.
What are the key properties of 3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate?
3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate has a molecular weight of 443.36 g/mol, XLogP of 3.27, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate is sourced from PubChem (CID 59503104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).