propyl 2,2-difluoro-2-methoxysulfonylacetate

C6H10F2O5S — CID 58070631

IUPACpropyl 2,2-difluoro-2-methoxysulfonylacetate
SMILESCCCOC(=O)C(F)(F)S(=O)(=O)OC
InChIInChI=1S/C6H10F2O5S/c1-3-4-13-5(9)6(7,8)14(10,11)12-2/h3-4H2,1-2H3
InChIKeyQWDUOOLIQIYYSZ-UHFFFAOYSA-N
MW232.20 g/mol
LogP0.51
Rot. Bonds5

About propyl 2,2-difluoro-2-methoxysulfonylacetate

propyl 2,2-difluoro-2-methoxysulfonylacetate (PubChem CID 58070631) has the molecular formula C6H10F2O5S and a molecular weight of 232.20 g/mol. Its IUPAC name is propyl 2,2-difluoro-2-methoxysulfonylacetate.

Molecular Properties

Compound Namepropyl 2,2-difluoro-2-methoxysulfonylacetate
PubChem CID58070631
Molecular FormulaC6H10F2O5S
Molecular Weight232.20 g/mol
Exact Mass232.02
IUPAC Namepropyl 2,2-difluoro-2-methoxysulfonylacetate
SMILESCCCOC(=O)C(F)(F)S(=O)(=O)OC
InChIInChI=1S/C6H10F2O5S/c1-3-4-13-5(9)6(7,8)14(10,11)12-2/h3-4H2,1-2H3
InChIKeyQWDUOOLIQIYYSZ-UHFFFAOYSA-N
XLogP0.51
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.20
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

propyl 2,2-difluorobutanoate
CID 88537819
dihexyl 2,2-difluoropropanedioate
CID 154336764
propyl (2S)-2-amino-2-methylbutanoate
CID 92977098
propyl 2,2,4-trifluoro-3-oxobutanoate
CID 87974740
propyl 3-bromo-3,3-dichloro-2,2-difluoropropanoate
CID 141447720
(3,3-difluoro-2-methyl-4-oxo-4-propoxybutan-2-yl) 2,2-dimethylbutanoate
CID 118257805
propyl 2-amino-2-methylpropanoate;hydrochloride
CID 134284248
tricosyl 2,2,2-trifluoroacetate
CID 14574257
tetracosyl 2,2,2-trifluoroacetate
CID 91692950
octyl 2,2,2-trifluoroacetate
CID 520219
copper;methyl trifluoromethanesulfonate
CID 174775711
methyl trifluoromethanesulfonate;silver
CID 174859792

Frequently Asked Questions

What is the IUPAC name of propyl 2,2-difluoro-2-methoxysulfonylacetate?
The IUPAC name of propyl 2,2-difluoro-2-methoxysulfonylacetate (CID 58070631) is propyl 2,2-difluoro-2-methoxysulfonylacetate.
What is the SMILES notation for propyl 2,2-difluoro-2-methoxysulfonylacetate?
The canonical SMILES for propyl 2,2-difluoro-2-methoxysulfonylacetate is CCCOC(=O)C(F)(F)S(=O)(=O)OC.
What is the InChIKey of propyl 2,2-difluoro-2-methoxysulfonylacetate?
The InChIKey is QWDUOOLIQIYYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F2O5S/c1-3-4-13-5(9)6(7,8)14(10,11)12-2/h3-4H2,1-2H3.
What are the key properties of propyl 2,2-difluoro-2-methoxysulfonylacetate?
propyl 2,2-difluoro-2-methoxysulfonylacetate has a molecular weight of 232.20 g/mol, XLogP of 0.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2,2-difluoro-2-methoxysulfonylacetate is sourced from PubChem (CID 58070631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).