2-[2-(4-butan-2-ylphenoxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate

C15H16F5O6S- — CID 59222745

IUPAC2-[2-(4-butan-2-ylphenoxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate
SMILESCCC(C)c1ccc(OCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])cc1
InChIInChI=1S/C15H17F5O6S/c1-3-9(2)10-4-6-11(7-5-10)25-8-12(21)26-13(14(16,17)18)15(19,20)27(22,23)24/h4-7,9,13H,3,8H2,1-2H3,(H,22,23,24)/p-1
InChIKeyHVSRQMWSGLNWFL-UHFFFAOYSA-M
MW419.34 g/mol
LogP3.19
Rot. Bonds8

About 2-[2-(4-butan-2-ylphenoxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate

2-[2-(4-butan-2-ylphenoxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate (PubChem CID 59222745) has the molecular formula C15H16F5O6S- and a molecular weight of 419.34 g/mol. Its IUPAC name is 2-[2-(4-butan-2-ylphenoxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate.

Molecular Properties

Compound Name2-[2-(4-butan-2-ylphenoxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate
PubChem CID59222745
Molecular FormulaC15H16F5O6S-
Molecular Weight419.34 g/mol
Exact Mass419.06
IUPAC Name2-[2-(4-butan-2-ylphenoxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate
SMILESCCC(C)c1ccc(OCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])cc1
InChIInChI=1S/C15H17F5O6S/c1-3-9(2)10-4-6-11(7-5-10)25-8-12(21)26-13(14(16,17)18)15(19,20)27(22,23)24/h4-7,9,13H,3,8H2,1-2H3,(H,22,23,24)/p-1
InChIKeyHVSRQMWSGLNWFL-UHFFFAOYSA-M
XLogP3.19
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.34
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-(4-butan-2-ylphenoxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate with MolForge

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Related Compounds

2-(4-butan-2-ylbenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;triphenylsulfanium
CID 157169705
tert-butyl 2-(4-butan-2-ylphenoxy)acetate
CID 18731020
2-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 58363960
2-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate
CID 58364046
1-(4-butan-2-ylphenoxy)propan-2-one
CID 59101826
4-[2-(4-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate
CID 123811543
4-butan-2-ylphenol;6-(2,2-dimethylbutanoyloxy)naphthalene-2-sulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;bis(triphenylsulfanium)
CID 160517155
2-(4-butan-2-ylphenoxy)-1,1-difluoropropane-1-sulfonic acid
CID 118423882
3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 59503104
(4-butan-2-ylphenyl) 2-(4-nitrophenoxy)acetate
CID 5118390
methyl 3-[2-[2-(4-butan-2-ylphenoxy)acetyl]hydrazinyl]-3-oxopropanoate
CID 43886949
2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonic acid
CID 58364088

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-butan-2-ylphenoxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate?
The IUPAC name of 2-[2-(4-butan-2-ylphenoxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate (CID 59222745) is 2-[2-(4-butan-2-ylphenoxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate.
What is the SMILES notation for 2-[2-(4-butan-2-ylphenoxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate?
The canonical SMILES for 2-[2-(4-butan-2-ylphenoxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate is CCC(C)c1ccc(OCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])cc1.
What is the InChIKey of 2-[2-(4-butan-2-ylphenoxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate?
The InChIKey is HVSRQMWSGLNWFL-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H17F5O6S/c1-3-9(2)10-4-6-11(7-5-10)25-8-12(21)26-13(14(16,17)18)15(19,20)27(22,23)24/h4-7,9,13H,3,8H2,1-2H3,(H,22,23,24)/p-1.
What are the key properties of 2-[2-(4-butan-2-ylphenoxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate?
2-[2-(4-butan-2-ylphenoxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate has a molecular weight of 419.34 g/mol, XLogP of 3.19, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-butan-2-ylphenoxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate is sourced from PubChem (CID 59222745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).