2-[[4-(ethenoxymethyl)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid

C12H12F2O6S — CID 165046553

IUPAC2-[[4-(ethenoxymethyl)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESC=COCc1ccc(COC(=O)C(F)(F)S(=O)(=O)O)cc1
InChIInChI=1S/C12H12F2O6S/c1-2-19-7-9-3-5-10(6-4-9)8-20-11(15)12(13,14)21(16,17)18/h2-6H,1,7-8H2,(H,16,17,18)
InChIKeyOZPJZJLBWOTPSU-UHFFFAOYSA-N
MW322.29 g/mol
LogP1.87
Rot. Bonds7

About 2-[[4-(ethenoxymethyl)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid

2-[[4-(ethenoxymethyl)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 165046553) has the molecular formula C12H12F2O6S and a molecular weight of 322.29 g/mol. Its IUPAC name is 2-[[4-(ethenoxymethyl)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[[4-(ethenoxymethyl)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
PubChem CID165046553
Molecular FormulaC12H12F2O6S
Molecular Weight322.29 g/mol
Exact Mass322.03
IUPAC Name2-[[4-(ethenoxymethyl)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESC=COCc1ccc(COC(=O)C(F)(F)S(=O)(=O)O)cc1
InChIInChI=1S/C12H12F2O6S/c1-2-19-7-9-3-5-10(6-4-9)8-20-11(15)12(13,14)21(16,17)18/h2-6H,1,7-8H2,(H,16,17,18)
InChIKeyOZPJZJLBWOTPSU-UHFFFAOYSA-N
XLogP1.87
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,1-difluoro-2-[[4-[(1Z,5Z)-4-methylideneocta-1,5,7-trienyl]phenyl]methoxy]-2-oxoethanesulfonic acid
CID 89031249
2-[[4-(ethenoxymethyl)phenyl]methoxy]-2-oxoacetic acid
CID 139924862
(4-fluorophenyl)methyl 2,2-bis(trifluoromethyl)but-3-enoate
CID 71672799
[4-(ethenoxymethyl)phenyl]methyl benzoate
CID 139924856
[4-(ethenoxymethyl)phenyl]methyl formate
CID 139924907
1,1-difluoro-2-oxo-2-[2-(2-phenylethoxy)ethoxy]ethanesulfonic acid
CID 89185347
2-(4-ethylphenoxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 140653925
2-[(6-ethenylnaphthalen-2-yl)oxymethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 154615112
1,1-difluoro-2-oxo-2-(6H-phenalen-2-ylmethoxy)ethanesulfonic acid
CID 89185303
(4-chlorophenyl)methyl 2-chloro-2,2-difluoroacetate
CID 10354991
ethenoxymethylbenzene
CID 11116115
cyclohexylmethanol;4-(ethenoxymethyl)benzoic acid
CID 70151849

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(ethenoxymethyl)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The IUPAC name of 2-[[4-(ethenoxymethyl)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid (CID 165046553) is 2-[[4-(ethenoxymethyl)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[[4-(ethenoxymethyl)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[[4-(ethenoxymethyl)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid is C=COCc1ccc(COC(=O)C(F)(F)S(=O)(=O)O)cc1.
What is the InChIKey of 2-[[4-(ethenoxymethyl)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The InChIKey is OZPJZJLBWOTPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O6S/c1-2-19-7-9-3-5-10(6-4-9)8-20-11(15)12(13,14)21(16,17)18/h2-6H,1,7-8H2,(H,16,17,18).
What are the key properties of 2-[[4-(ethenoxymethyl)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
2-[[4-(ethenoxymethyl)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 322.29 g/mol, XLogP of 1.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(ethenoxymethyl)phenyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 165046553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).