2-[2-(4-ethenylphenoxy)-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid

C12H10F2O7S — CID 58363903

IUPAC2-[2-(4-ethenylphenoxy)-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESC=Cc1ccc(OC(=O)COC(=O)C(F)(F)S(=O)(=O)O)cc1
InChIInChI=1S/C12H10F2O7S/c1-2-8-3-5-9(6-4-8)21-10(15)7-20-11(16)12(13,14)22(17,18)19/h2-6H,1,7H2,(H,17,18,19)
InChIKeyRVQBGIQTXMKCGX-UHFFFAOYSA-N
MW336.27 g/mol
LogP1.26
Rot. Bonds6

About 2-[2-(4-ethenylphenoxy)-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid

2-[2-(4-ethenylphenoxy)-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 58363903) has the molecular formula C12H10F2O7S and a molecular weight of 336.27 g/mol. Its IUPAC name is 2-[2-(4-ethenylphenoxy)-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[2-(4-ethenylphenoxy)-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
PubChem CID58363903
Molecular FormulaC12H10F2O7S
Molecular Weight336.27 g/mol
Exact Mass336.01
IUPAC Name2-[2-(4-ethenylphenoxy)-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESC=Cc1ccc(OC(=O)COC(=O)C(F)(F)S(=O)(=O)O)cc1
InChIInChI=1S/C12H10F2O7S/c1-2-8-3-5-9(6-4-8)21-10(15)7-20-11(16)12(13,14)22(17,18)19/h2-6H,1,7H2,(H,17,18,19)
InChIKeyRVQBGIQTXMKCGX-UHFFFAOYSA-N
XLogP1.26
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Ethyl (p-tolyloxy)acetate
CID 4047281
Propanoic acid, 2-methyl-2-(4-(trifluoromethyl)phenoxy)-, ethyl ester
CID 213285
2-[4-(Trifluoromethyl)phenoxy]acetic acid
CID 2777570
Ethyl 2-[4-(5-sulfanylidenedithiol-3-yl)phenoxy]acetate
CID 155549780
Methyl (p-tolyloxy)acetate
CID 601946
2-[4-(trifluoromethyl)phenoxy]propanoic Acid
CID 3753656
2-(2-Fluoro-4-methylphenoxy)acetic acid
CID 67962931
1,1-Dioxothiolan-3-yl 2-(4-methylphenoxy)acetate
CID 653051
Ethyl 2-[4-(trifluoromethyl)phenoxy]acetate
CID 18317849
9-[4-(Trifluoromethyl)phenoxy]nonane-1-sulfonic acid
CID 87621109
(2-Oxochromen-3-yl) trifluoromethanesulfonate
CID 90735963
Acetic acid, 2-(4-methylsulfophenoxy)-, sodium salt (1:1)
CID 23688960

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethenylphenoxy)-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The IUPAC name of 2-[2-(4-ethenylphenoxy)-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid (CID 58363903) is 2-[2-(4-ethenylphenoxy)-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[2-(4-ethenylphenoxy)-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[2-(4-ethenylphenoxy)-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid is C=Cc1ccc(OC(=O)COC(=O)C(F)(F)S(=O)(=O)O)cc1.
What is the InChIKey of 2-[2-(4-ethenylphenoxy)-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The InChIKey is RVQBGIQTXMKCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2O7S/c1-2-8-3-5-9(6-4-8)21-10(15)7-20-11(16)12(13,14)22(17,18)19/h2-6H,1,7H2,(H,17,18,19).
What are the key properties of 2-[2-(4-ethenylphenoxy)-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
2-[2-(4-ethenylphenoxy)-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 336.27 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethenylphenoxy)-2-oxoethoxy]-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 58363903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).