ethyl (2S)-2-hydroxy-2-(trifluoromethylsulfonyl)propanoate

C6H9F3O5S — CID 141120261

IUPACethyl (2S)-2-hydroxy-2-(trifluoromethylsulfonyl)propanoate
SMILESCCOC(=O)[C@@](C)(O)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H9F3O5S/c1-3-14-4(10)5(2,11)15(12,13)6(7,8)9/h11H,3H2,1-2H3/t5-/m0/s1
InChIKeyHPFGAQVADVLEAX-YFKPBYRVSA-N
MW250.19 g/mol
LogP0.19
Rot. Bonds3

About ethyl (2S)-2-hydroxy-2-(trifluoromethylsulfonyl)propanoate

ethyl (2S)-2-hydroxy-2-(trifluoromethylsulfonyl)propanoate (PubChem CID 141120261) has the molecular formula C6H9F3O5S and a molecular weight of 250.19 g/mol. Its IUPAC name is ethyl (2S)-2-hydroxy-2-(trifluoromethylsulfonyl)propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-hydroxy-2-(trifluoromethylsulfonyl)propanoate
PubChem CID141120261
Molecular FormulaC6H9F3O5S
Molecular Weight250.19 g/mol
Exact Mass250.01
IUPAC Nameethyl (2S)-2-hydroxy-2-(trifluoromethylsulfonyl)propanoate
SMILESCCOC(=O)[C@@](C)(O)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H9F3O5S/c1-3-14-4(10)5(2,11)15(12,13)6(7,8)9/h11H,3H2,1-2H3/t5-/m0/s1
InChIKeyHPFGAQVADVLEAX-YFKPBYRVSA-N
XLogP0.19
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.19
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-hydroxy-2-(trifluoromethylsulfonyl)propanoate?
The IUPAC name of ethyl (2S)-2-hydroxy-2-(trifluoromethylsulfonyl)propanoate (CID 141120261) is ethyl (2S)-2-hydroxy-2-(trifluoromethylsulfonyl)propanoate.
What is the SMILES notation for ethyl (2S)-2-hydroxy-2-(trifluoromethylsulfonyl)propanoate?
The canonical SMILES for ethyl (2S)-2-hydroxy-2-(trifluoromethylsulfonyl)propanoate is CCOC(=O)[C@@](C)(O)S(=O)(=O)C(F)(F)F.
What is the InChIKey of ethyl (2S)-2-hydroxy-2-(trifluoromethylsulfonyl)propanoate?
The InChIKey is HPFGAQVADVLEAX-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H9F3O5S/c1-3-14-4(10)5(2,11)15(12,13)6(7,8)9/h11H,3H2,1-2H3/t5-/m0/s1.
What are the key properties of ethyl (2S)-2-hydroxy-2-(trifluoromethylsulfonyl)propanoate?
ethyl (2S)-2-hydroxy-2-(trifluoromethylsulfonyl)propanoate has a molecular weight of 250.19 g/mol, XLogP of 0.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-hydroxy-2-(trifluoromethylsulfonyl)propanoate is sourced from PubChem (CID 141120261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).