2-fluoro-4-methoxy-1-oxo-1-propan-2-yloxybutane-2-sulfonic acid

C8H15FO6S — CID 139293451

IUPAC2-fluoro-4-methoxy-1-oxo-1-propan-2-yloxybutane-2-sulfonic acid
SMILESCOCCC(F)(C(=O)OC(C)C)S(=O)(=O)O
InChIInChI=1S/C8H15FO6S/c1-6(2)15-7(10)8(9,4-5-14-3)16(11,12)13/h6H,4-5H2,1-3H3,(H,11,12,13)
InChIKeyFMPQXIYOAJYEFK-UHFFFAOYSA-N
MW258.27 g/mol
LogP0.53
Rot. Bonds6

About 2-fluoro-4-methoxy-1-oxo-1-propan-2-yloxybutane-2-sulfonic acid

2-fluoro-4-methoxy-1-oxo-1-propan-2-yloxybutane-2-sulfonic acid (PubChem CID 139293451) has the molecular formula C8H15FO6S and a molecular weight of 258.27 g/mol. Its IUPAC name is 2-fluoro-4-methoxy-1-oxo-1-propan-2-yloxybutane-2-sulfonic acid.

Molecular Properties

Compound Name2-fluoro-4-methoxy-1-oxo-1-propan-2-yloxybutane-2-sulfonic acid
PubChem CID139293451
Molecular FormulaC8H15FO6S
Molecular Weight258.27 g/mol
Exact Mass258.06
IUPAC Name2-fluoro-4-methoxy-1-oxo-1-propan-2-yloxybutane-2-sulfonic acid
SMILESCOCCC(F)(C(=O)OC(C)C)S(=O)(=O)O
InChIInChI=1S/C8H15FO6S/c1-6(2)15-7(10)8(9,4-5-14-3)16(11,12)13/h6H,4-5H2,1-3H3,(H,11,12,13)
InChIKeyFMPQXIYOAJYEFK-UHFFFAOYSA-N
XLogP0.53
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-methoxy-1-oxo-1-propan-2-yloxybutane-2-sulfonic acid?
The IUPAC name of 2-fluoro-4-methoxy-1-oxo-1-propan-2-yloxybutane-2-sulfonic acid (CID 139293451) is 2-fluoro-4-methoxy-1-oxo-1-propan-2-yloxybutane-2-sulfonic acid.
What is the SMILES notation for 2-fluoro-4-methoxy-1-oxo-1-propan-2-yloxybutane-2-sulfonic acid?
The canonical SMILES for 2-fluoro-4-methoxy-1-oxo-1-propan-2-yloxybutane-2-sulfonic acid is COCCC(F)(C(=O)OC(C)C)S(=O)(=O)O.
What is the InChIKey of 2-fluoro-4-methoxy-1-oxo-1-propan-2-yloxybutane-2-sulfonic acid?
The InChIKey is FMPQXIYOAJYEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15FO6S/c1-6(2)15-7(10)8(9,4-5-14-3)16(11,12)13/h6H,4-5H2,1-3H3,(H,11,12,13).
What are the key properties of 2-fluoro-4-methoxy-1-oxo-1-propan-2-yloxybutane-2-sulfonic acid?
2-fluoro-4-methoxy-1-oxo-1-propan-2-yloxybutane-2-sulfonic acid has a molecular weight of 258.27 g/mol, XLogP of 0.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-methoxy-1-oxo-1-propan-2-yloxybutane-2-sulfonic acid is sourced from PubChem (CID 139293451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).