3-fluoro-1-methoxy-4-methyl-1-oxopentane-3-sulfonic acid

C7H13FO5S — CID 139293479

IUPAC3-fluoro-1-methoxy-4-methyl-1-oxopentane-3-sulfonic acid
SMILESCOC(=O)CC(F)(C(C)C)S(=O)(=O)O
InChIInChI=1S/C7H13FO5S/c1-5(2)7(8,14(10,11)12)4-6(9)13-3/h5H,4H2,1-3H3,(H,10,11,12)
InChIKeyHKMUYFKSRNCZED-UHFFFAOYSA-N
MW228.24 g/mol
LogP0.76
Rot. Bonds4

About 3-fluoro-1-methoxy-4-methyl-1-oxopentane-3-sulfonic acid

3-fluoro-1-methoxy-4-methyl-1-oxopentane-3-sulfonic acid (PubChem CID 139293479) has the molecular formula C7H13FO5S and a molecular weight of 228.24 g/mol. Its IUPAC name is 3-fluoro-1-methoxy-4-methyl-1-oxopentane-3-sulfonic acid.

Molecular Properties

Compound Name3-fluoro-1-methoxy-4-methyl-1-oxopentane-3-sulfonic acid
PubChem CID139293479
Molecular FormulaC7H13FO5S
Molecular Weight228.24 g/mol
Exact Mass228.05
IUPAC Name3-fluoro-1-methoxy-4-methyl-1-oxopentane-3-sulfonic acid
SMILESCOC(=O)CC(F)(C(C)C)S(=O)(=O)O
InChIInChI=1S/C7H13FO5S/c1-5(2)7(8,14(10,11)12)4-6(9)13-3/h5H,4H2,1-3H3,(H,10,11,12)
InChIKeyHKMUYFKSRNCZED-UHFFFAOYSA-N
XLogP0.76
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-fluoro-1-methoxy-4-methyl-1-oxopentane-3-sulfonic acid?
The IUPAC name of 3-fluoro-1-methoxy-4-methyl-1-oxopentane-3-sulfonic acid (CID 139293479) is 3-fluoro-1-methoxy-4-methyl-1-oxopentane-3-sulfonic acid.
What is the SMILES notation for 3-fluoro-1-methoxy-4-methyl-1-oxopentane-3-sulfonic acid?
The canonical SMILES for 3-fluoro-1-methoxy-4-methyl-1-oxopentane-3-sulfonic acid is COC(=O)CC(F)(C(C)C)S(=O)(=O)O.
What is the InChIKey of 3-fluoro-1-methoxy-4-methyl-1-oxopentane-3-sulfonic acid?
The InChIKey is HKMUYFKSRNCZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13FO5S/c1-5(2)7(8,14(10,11)12)4-6(9)13-3/h5H,4H2,1-3H3,(H,10,11,12).
What are the key properties of 3-fluoro-1-methoxy-4-methyl-1-oxopentane-3-sulfonic acid?
3-fluoro-1-methoxy-4-methyl-1-oxopentane-3-sulfonic acid has a molecular weight of 228.24 g/mol, XLogP of 0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-methoxy-4-methyl-1-oxopentane-3-sulfonic acid is sourced from PubChem (CID 139293479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).