2-fluoro-1-[2-(oxan-2-ylmethoxy)-2-oxoethoxy]-1-oxopropane-2-sulfonic acid

C11H17FO8S — CID 146773811

IUPAC2-fluoro-1-[2-(oxan-2-ylmethoxy)-2-oxoethoxy]-1-oxopropane-2-sulfonic acid
SMILESCC(F)(C(=O)OCC(=O)OCC1CCCCO1)S(=O)(=O)O
InChIInChI=1S/C11H17FO8S/c1-11(12,21(15,16)17)10(14)20-7-9(13)19-6-8-4-2-3-5-18-8/h8H,2-7H2,1H3,(H,15,16,17)
InChIKeyRSIOFESBLWORBA-UHFFFAOYSA-N
MW328.31 g/mol
LogP0.22
Rot. Bonds6

About 2-fluoro-1-[2-(oxan-2-ylmethoxy)-2-oxoethoxy]-1-oxopropane-2-sulfonic acid

2-fluoro-1-[2-(oxan-2-ylmethoxy)-2-oxoethoxy]-1-oxopropane-2-sulfonic acid (PubChem CID 146773811) has the molecular formula C11H17FO8S and a molecular weight of 328.31 g/mol. Its IUPAC name is 2-fluoro-1-[2-(oxan-2-ylmethoxy)-2-oxoethoxy]-1-oxopropane-2-sulfonic acid.

Molecular Properties

Compound Name2-fluoro-1-[2-(oxan-2-ylmethoxy)-2-oxoethoxy]-1-oxopropane-2-sulfonic acid
PubChem CID146773811
Molecular FormulaC11H17FO8S
Molecular Weight328.31 g/mol
Exact Mass328.06
IUPAC Name2-fluoro-1-[2-(oxan-2-ylmethoxy)-2-oxoethoxy]-1-oxopropane-2-sulfonic acid
SMILESCC(F)(C(=O)OCC(=O)OCC1CCCCO1)S(=O)(=O)O
InChIInChI=1S/C11H17FO8S/c1-11(12,21(15,16)17)10(14)20-7-9(13)19-6-8-4-2-3-5-18-8/h8H,2-7H2,1H3,(H,15,16,17)
InChIKeyRSIOFESBLWORBA-UHFFFAOYSA-N
XLogP0.22
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.31
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

oxan-2-ylmethyl 2-amino-3,3,3-trifluoro-2-methylpropanoate
CID 79799046
oxan-2-ylmethyl 2-cyclohexyloxyacetate
CID 78888478
oxan-2-ylmethyl 3-aminopropanoate
CID 61279646
oxan-2-ylmethyl 2-cyclopentylacetate
CID 78788812
[(2R)-oxolan-2-yl]methyl propanoate
CID 36691172
ethyl 2,2-difluoro-2-(oxan-2-ylmethoxy)acetate
CID 66455223
oxan-2-ylmethyl 6-acetamidohexanoate
CID 134050656
oxan-2-ylmethyl 4-amino-3-methoxybutanoate
CID 103158081
oxan-2-ylmethyl 2-(4-acetylphenoxy)acetate
CID 86976925
oxan-2-ylmethyl 3-(oxolan-2-ylmethoxy)propanoate
CID 78885532
2-methyl-2-(oxan-2-ylmethoxy)propanoic acid
CID 82238709
oxan-2-ylmethyl 2-(1-aminocyclopentyl)acetate
CID 64700220

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[2-(oxan-2-ylmethoxy)-2-oxoethoxy]-1-oxopropane-2-sulfonic acid?
The IUPAC name of 2-fluoro-1-[2-(oxan-2-ylmethoxy)-2-oxoethoxy]-1-oxopropane-2-sulfonic acid (CID 146773811) is 2-fluoro-1-[2-(oxan-2-ylmethoxy)-2-oxoethoxy]-1-oxopropane-2-sulfonic acid.
What is the SMILES notation for 2-fluoro-1-[2-(oxan-2-ylmethoxy)-2-oxoethoxy]-1-oxopropane-2-sulfonic acid?
The canonical SMILES for 2-fluoro-1-[2-(oxan-2-ylmethoxy)-2-oxoethoxy]-1-oxopropane-2-sulfonic acid is CC(F)(C(=O)OCC(=O)OCC1CCCCO1)S(=O)(=O)O.
What is the InChIKey of 2-fluoro-1-[2-(oxan-2-ylmethoxy)-2-oxoethoxy]-1-oxopropane-2-sulfonic acid?
The InChIKey is RSIOFESBLWORBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FO8S/c1-11(12,21(15,16)17)10(14)20-7-9(13)19-6-8-4-2-3-5-18-8/h8H,2-7H2,1H3,(H,15,16,17).
What are the key properties of 2-fluoro-1-[2-(oxan-2-ylmethoxy)-2-oxoethoxy]-1-oxopropane-2-sulfonic acid?
2-fluoro-1-[2-(oxan-2-ylmethoxy)-2-oxoethoxy]-1-oxopropane-2-sulfonic acid has a molecular weight of 328.31 g/mol, XLogP of 0.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[2-(oxan-2-ylmethoxy)-2-oxoethoxy]-1-oxopropane-2-sulfonic acid is sourced from PubChem (CID 146773811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).