1-ethoxy-2-fluoro-4-methoxy-1,4-dioxobutane-2-sulfonic acid

C7H11FO7S — CID 139293448

IUPAC1-ethoxy-2-fluoro-4-methoxy-1,4-dioxobutane-2-sulfonic acid
SMILESCCOC(=O)C(F)(CC(=O)OC)S(=O)(=O)O
InChIInChI=1S/C7H11FO7S/c1-3-15-6(10)7(8,16(11,12)13)4-5(9)14-2/h3-4H2,1-2H3,(H,11,12,13)
InChIKeyXNYOSYIYNNEREB-UHFFFAOYSA-N
MW258.22 g/mol
LogP-0.33
Rot. Bonds5

About 1-ethoxy-2-fluoro-4-methoxy-1,4-dioxobutane-2-sulfonic acid

1-ethoxy-2-fluoro-4-methoxy-1,4-dioxobutane-2-sulfonic acid (PubChem CID 139293448) has the molecular formula C7H11FO7S and a molecular weight of 258.22 g/mol. Its IUPAC name is 1-ethoxy-2-fluoro-4-methoxy-1,4-dioxobutane-2-sulfonic acid.

Molecular Properties

Compound Name1-ethoxy-2-fluoro-4-methoxy-1,4-dioxobutane-2-sulfonic acid
PubChem CID139293448
Molecular FormulaC7H11FO7S
Molecular Weight258.22 g/mol
Exact Mass258.02
IUPAC Name1-ethoxy-2-fluoro-4-methoxy-1,4-dioxobutane-2-sulfonic acid
SMILESCCOC(=O)C(F)(CC(=O)OC)S(=O)(=O)O
InChIInChI=1S/C7H11FO7S/c1-3-15-6(10)7(8,16(11,12)13)4-5(9)14-2/h3-4H2,1-2H3,(H,11,12,13)
InChIKeyXNYOSYIYNNEREB-UHFFFAOYSA-N
XLogP-0.33
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.22
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-ethoxy-2-fluoro-1-oxopropane-2-sulfonic acid
CID 90268260
1-O-ethyl 4-O-methyl 2,2,3,3-tetrafluorobutanedioate
CID 15889497
2-O-ethyl 1-O,3-O-dimethyl 2-acetylpropane-1,2,3-tricarboxylate
CID 14911858
1-O-ethyl 4-O-methyl 2-hydroxy-2-(4-hydroxy-4-methylpentyl)butanedioate
CID 20744959
ethyl 2,2-difluoro-2-(2-methoxyethoxy)acetate
CID 66455007
ethyl (2S)-2-hydroxy-2-(trifluoromethylsulfonyl)propanoate
CID 141120261
triethyl 2-fluoroethane-1,1,1-tricarboxylate
CID 24796347
ethyl (2R)-2-amino-2-fluoropropanoate
CID 57210654
diethyl 2,2,4,4-tetrafluoro-3-oxopentanedioate
CID 86616588
ethyl 2-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-2,2-difluoroacetate
CID 13141611
ethyl propanoate;methanesulfonic acid
CID 159764839
diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate
CID 91497468

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2-fluoro-4-methoxy-1,4-dioxobutane-2-sulfonic acid?
The IUPAC name of 1-ethoxy-2-fluoro-4-methoxy-1,4-dioxobutane-2-sulfonic acid (CID 139293448) is 1-ethoxy-2-fluoro-4-methoxy-1,4-dioxobutane-2-sulfonic acid.
What is the SMILES notation for 1-ethoxy-2-fluoro-4-methoxy-1,4-dioxobutane-2-sulfonic acid?
The canonical SMILES for 1-ethoxy-2-fluoro-4-methoxy-1,4-dioxobutane-2-sulfonic acid is CCOC(=O)C(F)(CC(=O)OC)S(=O)(=O)O.
What is the InChIKey of 1-ethoxy-2-fluoro-4-methoxy-1,4-dioxobutane-2-sulfonic acid?
The InChIKey is XNYOSYIYNNEREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11FO7S/c1-3-15-6(10)7(8,16(11,12)13)4-5(9)14-2/h3-4H2,1-2H3,(H,11,12,13).
What are the key properties of 1-ethoxy-2-fluoro-4-methoxy-1,4-dioxobutane-2-sulfonic acid?
1-ethoxy-2-fluoro-4-methoxy-1,4-dioxobutane-2-sulfonic acid has a molecular weight of 258.22 g/mol, XLogP of -0.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-2-fluoro-4-methoxy-1,4-dioxobutane-2-sulfonic acid is sourced from PubChem (CID 139293448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).