1-fluoro-2-methyl-1-propanoyloxypropane-1-sulfonic acid

C7H13FO5S — CID 139293528

IUPAC1-fluoro-2-methyl-1-propanoyloxypropane-1-sulfonic acid
SMILESCCC(=O)OC(F)(C(C)C)S(=O)(=O)O
InChIInChI=1S/C7H13FO5S/c1-4-6(9)13-7(8,5(2)3)14(10,11)12/h5H,4H2,1-3H3,(H,10,11,12)
InChIKeyZGPOHRVBCRTYOG-UHFFFAOYSA-N
MW228.24 g/mol
LogP1.11
Rot. Bonds4

About 1-fluoro-2-methyl-1-propanoyloxypropane-1-sulfonic acid

1-fluoro-2-methyl-1-propanoyloxypropane-1-sulfonic acid (PubChem CID 139293528) has the molecular formula C7H13FO5S and a molecular weight of 228.24 g/mol. Its IUPAC name is 1-fluoro-2-methyl-1-propanoyloxypropane-1-sulfonic acid.

Molecular Properties

Compound Name1-fluoro-2-methyl-1-propanoyloxypropane-1-sulfonic acid
PubChem CID139293528
Molecular FormulaC7H13FO5S
Molecular Weight228.24 g/mol
Exact Mass228.05
IUPAC Name1-fluoro-2-methyl-1-propanoyloxypropane-1-sulfonic acid
SMILESCCC(=O)OC(F)(C(C)C)S(=O)(=O)O
InChIInChI=1S/C7H13FO5S/c1-4-6(9)13-7(8,5(2)3)14(10,11)12/h5H,4H2,1-3H3,(H,10,11,12)
InChIKeyZGPOHRVBCRTYOG-UHFFFAOYSA-N
XLogP1.11
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 ≤ 51.11
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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Related Compounds

3,3,3-trifluoro-2-propanoyloxy-2-(trifluoromethyl)propane-1-sulfonate
CID 140850758
1,1,1,2,3,3,3-heptafluoropropan-2-yl propanoate
CID 154086915
2-(1-adamantyl)-1-fluoro-1-propanoyloxyethanesulfonic acid
CID 139293242
2-fluorobutan-2-yl propanoate
CID 158975712
1-propanoyloxyethanesulfonic acid
CID 173197571
CID 88500193
CID 88500193
diethoxy-hydroxy-methylphosphanium;trifluoromethanesulfonic acid
CID 174469995
tert-butyl propanoate;hydrobromide
CID 172778720
2-(trifluoromethylsulfonyl)ethyl propanoate
CID 174567450
CID 175559572
CID 175559572
1,1-dihydroxypropyl propanoate
CID 140990994
methyl propanoate;sulfuryl difluoride
CID 146421317

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-methyl-1-propanoyloxypropane-1-sulfonic acid?
The IUPAC name of 1-fluoro-2-methyl-1-propanoyloxypropane-1-sulfonic acid (CID 139293528) is 1-fluoro-2-methyl-1-propanoyloxypropane-1-sulfonic acid.
What is the SMILES notation for 1-fluoro-2-methyl-1-propanoyloxypropane-1-sulfonic acid?
The canonical SMILES for 1-fluoro-2-methyl-1-propanoyloxypropane-1-sulfonic acid is CCC(=O)OC(F)(C(C)C)S(=O)(=O)O.
What is the InChIKey of 1-fluoro-2-methyl-1-propanoyloxypropane-1-sulfonic acid?
The InChIKey is ZGPOHRVBCRTYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13FO5S/c1-4-6(9)13-7(8,5(2)3)14(10,11)12/h5H,4H2,1-3H3,(H,10,11,12).
What are the key properties of 1-fluoro-2-methyl-1-propanoyloxypropane-1-sulfonic acid?
1-fluoro-2-methyl-1-propanoyloxypropane-1-sulfonic acid has a molecular weight of 228.24 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-methyl-1-propanoyloxypropane-1-sulfonic acid is sourced from PubChem (CID 139293528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).