tert-butyl 2-fluoro-2-phenoxysulfinylacetate

C12H15FO4S — CID 53372789

IUPACtert-butyl 2-fluoro-2-phenoxysulfinylacetate
SMILESCC(C)(C)OC(=O)C(F)S(=O)Oc1ccccc1
InChIInChI=1S/C12H15FO4S/c1-12(2,3)16-11(14)10(13)18(15)17-9-7-5-4-6-8-9/h4-8,10H,1-3H3
InChIKeyMOQFQXJYEWBHFZ-UHFFFAOYSA-N
MW274.31 g/mol
LogP2.37
Rot. Bonds4

About tert-butyl 2-fluoro-2-phenoxysulfinylacetate

tert-butyl 2-fluoro-2-phenoxysulfinylacetate (PubChem CID 53372789) has the molecular formula C12H15FO4S and a molecular weight of 274.31 g/mol. Its IUPAC name is tert-butyl 2-fluoro-2-phenoxysulfinylacetate.

Molecular Properties

Compound Nametert-butyl 2-fluoro-2-phenoxysulfinylacetate
PubChem CID53372789
Molecular FormulaC12H15FO4S
Molecular Weight274.31 g/mol
Exact Mass274.07
IUPAC Nametert-butyl 2-fluoro-2-phenoxysulfinylacetate
SMILESCC(C)(C)OC(=O)C(F)S(=O)Oc1ccccc1
InChIInChI=1S/C12H15FO4S/c1-12(2,3)16-11(14)10(13)18(15)17-9-7-5-4-6-8-9/h4-8,10H,1-3H3
InChIKeyMOQFQXJYEWBHFZ-UHFFFAOYSA-N
XLogP2.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylbutanoic acid
CID 174297435
tert-butyl (2S)-2-phenoxycarbonyloxypropanoate
CID 177161092
tert-butyl (2S)-2-amino-3-phenoxypropanoate
CID 163342114
sodium;hydride;phenyl 2-methylpropane-2-sulfinate
CID 174955645
phenyl 2-fluoro-3,3-dimethylbutanoate
CID 139826816
(3S)-3-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-phenylbutanoic acid
CID 122198711
tert-butyl 2-benzoyl-3,3,3-trifluoropropanoate
CID 15001701
ditert-butyl 2-phenyliodanuidylpropanedioate
CID 102037853
tert-butyl (2R)-2-(phenylmethoxymethyl)butanoate
CID 134963822
(2S)-2-[amino(hydroxy)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 174431391
tert-butyl (2R,3R)-2-benzyl-3-hydroxybutanoate
CID 100968642
4-O-tert-butyl 1-O-methyl 2-amino-3-phenylbutanedioate
CID 78069765

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-fluoro-2-phenoxysulfinylacetate?
The IUPAC name of tert-butyl 2-fluoro-2-phenoxysulfinylacetate (CID 53372789) is tert-butyl 2-fluoro-2-phenoxysulfinylacetate.
What is the SMILES notation for tert-butyl 2-fluoro-2-phenoxysulfinylacetate?
The canonical SMILES for tert-butyl 2-fluoro-2-phenoxysulfinylacetate is CC(C)(C)OC(=O)C(F)S(=O)Oc1ccccc1.
What is the InChIKey of tert-butyl 2-fluoro-2-phenoxysulfinylacetate?
The InChIKey is MOQFQXJYEWBHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO4S/c1-12(2,3)16-11(14)10(13)18(15)17-9-7-5-4-6-8-9/h4-8,10H,1-3H3.
What are the key properties of tert-butyl 2-fluoro-2-phenoxysulfinylacetate?
tert-butyl 2-fluoro-2-phenoxysulfinylacetate has a molecular weight of 274.31 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-fluoro-2-phenoxysulfinylacetate is sourced from PubChem (CID 53372789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).