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

C6H11FO5S — CID 139293497

IUPAC3-fluoro-1-methoxy-4-oxopentane-3-sulfonic acid
SMILESCOCCC(F)(C(C)=O)S(=O)(=O)O
InChIInChI=1S/C6H11FO5S/c1-5(8)6(7,3-4-12-2)13(9,10)11/h3-4H2,1-2H3,(H,9,10,11)
InChIKeyGTOYTRZOVRKTRI-UHFFFAOYSA-N
MW214.21 g/mol
LogP0.17
Rot. Bonds5

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

3-fluoro-1-methoxy-4-oxopentane-3-sulfonic acid (PubChem CID 139293497) has the molecular formula C6H11FO5S and a molecular weight of 214.21 g/mol. Its IUPAC name is 3-fluoro-1-methoxy-4-oxopentane-3-sulfonic acid.

Molecular Properties

Compound Name3-fluoro-1-methoxy-4-oxopentane-3-sulfonic acid
PubChem CID139293497
Molecular FormulaC6H11FO5S
Molecular Weight214.21 g/mol
Exact Mass214.03
IUPAC Name3-fluoro-1-methoxy-4-oxopentane-3-sulfonic acid
SMILESCOCCC(F)(C(C)=O)S(=O)(=O)O
InChIInChI=1S/C6H11FO5S/c1-5(8)6(7,3-4-12-2)13(9,10)11/h3-4H2,1-2H3,(H,9,10,11)
InChIKeyGTOYTRZOVRKTRI-UHFFFAOYSA-N
XLogP0.17
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.21
LogP ≤ 50.17
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

2-fluoro-4-methoxy-1-oxo-1-propan-2-yloxybutane-2-sulfonic acid
CID 139293451
3-fluoro-1-methoxypentane-3-sulfonic acid
CID 139293475
1,1-difluoro-5-methoxypentane-1-sulfonic acid
CID 58100652
2-fluoro-2-(2-methoxyethyl)propanedioic acid
CID 122239756
tetramagnesium;tetrakis(bis(trifluoromethylsulfonyl)azanide);octakis(1,2-dimethoxyethane);tetrachloride
CID 139051336
ethyl 2,2-difluoro-4-methoxybutanoate
CID 154655517
2,2-difluoro-3-hydroxy-5-methoxy-3-methylpentanoic acid
CID 62398662
1-ethoxy-2-fluoro-4-methoxy-1,4-dioxobutane-2-sulfonic acid
CID 139293448
1,1,1-trifluoro-4-methoxybutan-2-one
CID 62962965
3-methoxy-N-(trifluoromethylsulfonimidoyl)propan-1-amine
CID 162616896
4-(2-methoxyethoxy)butyl trifluoromethanesulfonate
CID 139845363
1,1,2,2-tetrafluoro-4-(2-methylprop-2-enoyloxy)butane-1-sulfonic acid
CID 58079068

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-methoxy-4-oxopentane-3-sulfonic acid?
The IUPAC name of 3-fluoro-1-methoxy-4-oxopentane-3-sulfonic acid (CID 139293497) is 3-fluoro-1-methoxy-4-oxopentane-3-sulfonic acid.
What is the SMILES notation for 3-fluoro-1-methoxy-4-oxopentane-3-sulfonic acid?
The canonical SMILES for 3-fluoro-1-methoxy-4-oxopentane-3-sulfonic acid is COCCC(F)(C(C)=O)S(=O)(=O)O.
What is the InChIKey of 3-fluoro-1-methoxy-4-oxopentane-3-sulfonic acid?
The InChIKey is GTOYTRZOVRKTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11FO5S/c1-5(8)6(7,3-4-12-2)13(9,10)11/h3-4H2,1-2H3,(H,9,10,11).
What are the key properties of 3-fluoro-1-methoxy-4-oxopentane-3-sulfonic acid?
3-fluoro-1-methoxy-4-oxopentane-3-sulfonic acid has a molecular weight of 214.21 g/mol, XLogP of 0.17, 5 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-oxopentane-3-sulfonic acid is sourced from PubChem (CID 139293497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).