2-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate

C14H15F2O7S- — CID 58364046

IUPAC2-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate
SMILESCCC(C)c1ccc(OC(=O)COC(=O)C(F)(F)S(=O)(=O)[O-])cc1
InChIInChI=1S/C14H16F2O7S/c1-3-9(2)10-4-6-11(7-5-10)23-12(17)8-22-13(18)14(15,16)24(19,20)21/h4-7,9H,3,8H2,1-2H3,(H,19,20,21)/p-1
InChIKeyLNLOENWMDPCXQZ-UHFFFAOYSA-M
MW365.33 g/mol
LogP1.79
Rot. Bonds7

About 2-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate

2-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate (PubChem CID 58364046) has the molecular formula C14H15F2O7S- and a molecular weight of 365.33 g/mol. Its IUPAC name is 2-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate.

Molecular Properties

Compound Name2-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate
PubChem CID58364046
Molecular FormulaC14H15F2O7S-
Molecular Weight365.33 g/mol
Exact Mass365.05
IUPAC Name2-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate
SMILESCCC(C)c1ccc(OC(=O)COC(=O)C(F)(F)S(=O)(=O)[O-])cc1
InChIInChI=1S/C14H16F2O7S/c1-3-9(2)10-4-6-11(7-5-10)23-12(17)8-22-13(18)14(15,16)24(19,20)21/h4-7,9H,3,8H2,1-2H3,(H,19,20,21)/p-1
InChIKeyLNLOENWMDPCXQZ-UHFFFAOYSA-M
XLogP1.79
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.33
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-butan-2-ylphenol;2-[2-[6-(2,2-dimethylbutanoyloxy)naphthalen-2-yl]oxy-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate
CID 123327853
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)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate
CID 59222745
3-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 59503104
(4-butan-2-ylphenyl) 2-methylpropanoate
CID 155645541
(4-butan-2-ylphenyl) 2-(4-nitrophenoxy)acetate
CID 5118390
(4-butan-2-ylphenyl) 3,3,3-trifluoropropanoate;tert-butyl 2,2-dimethylbutanoate
CID 158786639
2-(4-butan-2-ylphenoxy)-1,1-difluoropropane-1-sulfonic acid
CID 118423882
4-[2-(4-butan-2-ylphenoxy)acetyl]oxynaphthalene-1-sulfonate
CID 123811543
4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 162034516
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate?
The IUPAC name of 2-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate (CID 58364046) is 2-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate.
What is the SMILES notation for 2-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate?
The canonical SMILES for 2-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate is CCC(C)c1ccc(OC(=O)COC(=O)C(F)(F)S(=O)(=O)[O-])cc1.
What is the InChIKey of 2-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate?
The InChIKey is LNLOENWMDPCXQZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H16F2O7S/c1-3-9(2)10-4-6-11(7-5-10)23-12(17)8-22-13(18)14(15,16)24(19,20)21/h4-7,9H,3,8H2,1-2H3,(H,19,20,21)/p-1.
What are the key properties of 2-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate?
2-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate has a molecular weight of 365.33 g/mol, XLogP of 1.79, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-butan-2-ylphenoxy)-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonate is sourced from PubChem (CID 58364046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).