2-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

C15H17F5O6S — CID 58363960

IUPAC2-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
SMILESCCC(C)c1ccc(OC(=O)COC(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)26-12(21)8-25-13(14(16,17)18)15(19,20)27(22,23)24/h4-7,9,13H,3,8H2,1-2H3,(H,22,23,24)
InChIKeyIOZATWYSAXTNSX-UHFFFAOYSA-N
MW420.35 g/mol
LogP3.53
Rot. Bonds8

About 2-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

2-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (PubChem CID 58363960) has the molecular formula C15H17F5O6S and a molecular weight of 420.35 g/mol. Its IUPAC name is 2-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
PubChem CID58363960
Molecular FormulaC15H17F5O6S
Molecular Weight420.35 g/mol
Exact Mass420.07
IUPAC Name2-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
SMILESCCC(C)c1ccc(OC(=O)COC(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)26-12(21)8-25-13(14(16,17)18)15(19,20)27(22,23)24/h4-7,9,13H,3,8H2,1-2H3,(H,22,23,24)
InChIKeyIOZATWYSAXTNSX-UHFFFAOYSA-N
XLogP3.53
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.35
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid with MolForge

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Related Compounds

2-(4-butan-2-ylphenoxy)-1,1-difluoropropane-1-sulfonic acid
CID 118423882
2-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate
CID 58364046
2-[2-(4-butan-2-ylphenoxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate
CID 59222745
2-(4-butan-2-ylbenzoyl)oxy-1,1-difluoropropane-1-sulfonic acid
CID 58364088
1,1,3,3,3-pentafluoro-2-[4-(2-methylbutanoyloxy)benzoyl]oxypropane-1-sulfonic acid
CID 118186334
(4-butan-2-ylphenyl) 3,3,3-trifluoropropanoate;tert-butyl 2,2-dimethylbutanoate
CID 158786639
(4-butan-2-ylphenyl) 2-methylpropanoate
CID 155645541
(4-butan-2-ylphenyl) 2-(4-nitrophenoxy)acetate
CID 5118390
4-butan-2-ylphenol;2-[2-[6-(2,2-dimethylbutanoyloxy)naphthalen-2-yl]oxy-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate
CID 123327853
4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 162034516
2-[2-(6-ethenylnaphthalen-2-yl)oxy-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate
CID 140648594
2-(4-butan-2-ylphenoxy)carbonylbenzenesulfonic acid
CID 88855082

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The IUPAC name of 2-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (CID 58363960) is 2-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The canonical SMILES for 2-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is CCC(C)c1ccc(OC(=O)COC(C(F)(F)F)C(F)(F)S(=O)(=O)O)cc1.
What is the InChIKey of 2-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The InChIKey is IOZATWYSAXTNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F5O6S/c1-3-9(2)10-4-6-11(7-5-10)26-12(21)8-25-13(14(16,17)18)15(19,20)27(22,23)24/h4-7,9,13H,3,8H2,1-2H3,(H,22,23,24).
What are the key properties of 2-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
2-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid has a molecular weight of 420.35 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is sourced from PubChem (CID 58363960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).