tert-butyl 2-[3-(2-fluorophenyl)-3-hydroxypropyl]sulfonylacetate

C15H21FO5S — CID 157321425

IUPACtert-butyl 2-[3-(2-fluorophenyl)-3-hydroxypropyl]sulfonylacetate
SMILESCC(C)(C)OC(=O)CS(=O)(=O)CCC(O)c1ccccc1F
InChIInChI=1S/C15H21FO5S/c1-15(2,3)21-14(18)10-22(19,20)9-8-13(17)11-6-4-5-7-12(11)16/h4-7,13,17H,8-10H2,1-3H3
InChIKeyBEFBPCWCTCLFND-UHFFFAOYSA-N
MW332.39 g/mol
LogP2.01
Rot. Bonds6

About tert-butyl 2-[3-(2-fluorophenyl)-3-hydroxypropyl]sulfonylacetate

tert-butyl 2-[3-(2-fluorophenyl)-3-hydroxypropyl]sulfonylacetate (PubChem CID 157321425) has the molecular formula C15H21FO5S and a molecular weight of 332.39 g/mol. Its IUPAC name is tert-butyl 2-[3-(2-fluorophenyl)-3-hydroxypropyl]sulfonylacetate.

Molecular Properties

Compound Nametert-butyl 2-[3-(2-fluorophenyl)-3-hydroxypropyl]sulfonylacetate
PubChem CID157321425
Molecular FormulaC15H21FO5S
Molecular Weight332.39 g/mol
Exact Mass332.11
IUPAC Nametert-butyl 2-[3-(2-fluorophenyl)-3-hydroxypropyl]sulfonylacetate
SMILESCC(C)(C)OC(=O)CS(=O)(=O)CCC(O)c1ccccc1F
InChIInChI=1S/C15H21FO5S/c1-15(2,3)21-14(18)10-22(19,20)9-8-13(17)11-6-4-5-7-12(11)16/h4-7,13,17H,8-10H2,1-3H3
InChIKeyBEFBPCWCTCLFND-UHFFFAOYSA-N
XLogP2.01
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 103257452
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CID 102550407
4-ethylsulfonyl-2-(2-fluorophenyl)butan-1-ol
CID 79448797
5,5,5-trifluoro-1-(2-fluorophenyl)pentan-1-ol
CID 115515409
2-(2-fluorophenyl)-4-methylsulfonylbutanoic acid
CID 79438904
tert-butyl 2-[(3-amino-2-fluorophenyl)methylsulfonyl]acetate
CID 107350210
2-[(3,5-dimethylphenyl)methylsulfonyl]-1-(2-fluorophenyl)ethanol
CID 110905376
tert-butyl N-[(1S)-1-(2-fluorophenyl)-2-hydroxyethyl]carbamate
CID 86328737
1-(2-fluorophenyl)-2-(trifluoromethoxy)ethanol
CID 54594555
methyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylpropanoate
CID 116686629
3-(dimethylamino)-1-(2-fluorophenyl)propan-1-ol
CID 62645456
tert-butyl N-[4-[1-(2-fluorophenyl)ethylamino]butan-2-yl]carbamate
CID 103901716

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(2-fluorophenyl)-3-hydroxypropyl]sulfonylacetate?
The IUPAC name of tert-butyl 2-[3-(2-fluorophenyl)-3-hydroxypropyl]sulfonylacetate (CID 157321425) is tert-butyl 2-[3-(2-fluorophenyl)-3-hydroxypropyl]sulfonylacetate.
What is the SMILES notation for tert-butyl 2-[3-(2-fluorophenyl)-3-hydroxypropyl]sulfonylacetate?
The canonical SMILES for tert-butyl 2-[3-(2-fluorophenyl)-3-hydroxypropyl]sulfonylacetate is CC(C)(C)OC(=O)CS(=O)(=O)CCC(O)c1ccccc1F.
What is the InChIKey of tert-butyl 2-[3-(2-fluorophenyl)-3-hydroxypropyl]sulfonylacetate?
The InChIKey is BEFBPCWCTCLFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FO5S/c1-15(2,3)21-14(18)10-22(19,20)9-8-13(17)11-6-4-5-7-12(11)16/h4-7,13,17H,8-10H2,1-3H3.
What are the key properties of tert-butyl 2-[3-(2-fluorophenyl)-3-hydroxypropyl]sulfonylacetate?
tert-butyl 2-[3-(2-fluorophenyl)-3-hydroxypropyl]sulfonylacetate has a molecular weight of 332.39 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(2-fluorophenyl)-3-hydroxypropyl]sulfonylacetate is sourced from PubChem (CID 157321425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).