tert-butyl 3-(trifluoromethylsulfinyl)propanoate

C8H13F3O3S — CID 175457866

IUPACtert-butyl 3-(trifluoromethylsulfinyl)propanoate
SMILESCC(C)(C)OC(=O)CCS(=O)C(F)(F)F
InChIInChI=1S/C8H13F3O3S/c1-7(2,3)14-6(12)4-5-15(13)8(9,10)11/h4-5H2,1-3H3
InChIKeyIAKSPHDIDIXRGU-UHFFFAOYSA-N
MW246.25 g/mol
LogP1.99
Rot. Bonds3

About tert-butyl 3-(trifluoromethylsulfinyl)propanoate

tert-butyl 3-(trifluoromethylsulfinyl)propanoate (PubChem CID 175457866) has the molecular formula C8H13F3O3S and a molecular weight of 246.25 g/mol. Its IUPAC name is tert-butyl 3-(trifluoromethylsulfinyl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(trifluoromethylsulfinyl)propanoate
PubChem CID175457866
Molecular FormulaC8H13F3O3S
Molecular Weight246.25 g/mol
Exact Mass246.05
IUPAC Nametert-butyl 3-(trifluoromethylsulfinyl)propanoate
SMILESCC(C)(C)OC(=O)CCS(=O)C(F)(F)F
InChIInChI=1S/C8H13F3O3S/c1-7(2,3)14-6(12)4-5-15(13)8(9,10)11/h4-5H2,1-3H3
InChIKeyIAKSPHDIDIXRGU-UHFFFAOYSA-N
XLogP1.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.25
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-methylpropan-2-yl)oxy]-4-oxobutane-1-sulfinic acid
CID 90870999
ditert-butyl pentanedioate
CID 3016405
tert-butyl propanoate;hydrobromide
CID 172778720
tert-butyl 3-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 18374585
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 162642491
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 170917699
tert-butyl 8-fluorooctanoate
CID 155896225
tert-butyl 3-(2-methylphenyl)sulfinylpropanoate
CID 116662500
2,2-difluoro-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid
CID 171560308
CID 89305747
CID 89305747
tert-butyl 4-methylpentanoate
CID 14724205
tert-butyl 3-(3-methylphenyl)sulfinylpropanoate
CID 116662502

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(trifluoromethylsulfinyl)propanoate?
The IUPAC name of tert-butyl 3-(trifluoromethylsulfinyl)propanoate (CID 175457866) is tert-butyl 3-(trifluoromethylsulfinyl)propanoate.
What is the SMILES notation for tert-butyl 3-(trifluoromethylsulfinyl)propanoate?
The canonical SMILES for tert-butyl 3-(trifluoromethylsulfinyl)propanoate is CC(C)(C)OC(=O)CCS(=O)C(F)(F)F.
What is the InChIKey of tert-butyl 3-(trifluoromethylsulfinyl)propanoate?
The InChIKey is IAKSPHDIDIXRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O3S/c1-7(2,3)14-6(12)4-5-15(13)8(9,10)11/h4-5H2,1-3H3.
What are the key properties of tert-butyl 3-(trifluoromethylsulfinyl)propanoate?
tert-butyl 3-(trifluoromethylsulfinyl)propanoate has a molecular weight of 246.25 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(trifluoromethylsulfinyl)propanoate is sourced from PubChem (CID 175457866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).