ethyl (2R)-2-(trifluoromethylsulfonyl)propanoate

C6H9F3O4S — CID 87767331

IUPACethyl (2R)-2-(trifluoromethylsulfonyl)propanoate
SMILESCCOC(=O)[C@@H](C)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H9F3O4S/c1-3-13-5(10)4(2)14(11,12)6(7,8)9/h4H,3H2,1-2H3/t4-/m1/s1
InChIKeyVKHLSNCPOUQUPN-SCSAIBSYSA-N
MW234.19 g/mol
LogP0.87
Rot. Bonds3

About ethyl (2R)-2-(trifluoromethylsulfonyl)propanoate

ethyl (2R)-2-(trifluoromethylsulfonyl)propanoate (PubChem CID 87767331) has the molecular formula C6H9F3O4S and a molecular weight of 234.19 g/mol. Its IUPAC name is ethyl (2R)-2-(trifluoromethylsulfonyl)propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-(trifluoromethylsulfonyl)propanoate
PubChem CID87767331
Molecular FormulaC6H9F3O4S
Molecular Weight234.19 g/mol
Exact Mass234.02
IUPAC Nameethyl (2R)-2-(trifluoromethylsulfonyl)propanoate
SMILESCCOC(=O)[C@@H](C)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C6H9F3O4S/c1-3-13-5(10)4(2)14(11,12)6(7,8)9/h4H,3H2,1-2H3/t4-/m1/s1
InChIKeyVKHLSNCPOUQUPN-SCSAIBSYSA-N
XLogP0.87
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.19
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(trifluoromethylsulfonyl)propanoate?
The IUPAC name of ethyl (2R)-2-(trifluoromethylsulfonyl)propanoate (CID 87767331) is ethyl (2R)-2-(trifluoromethylsulfonyl)propanoate.
What is the SMILES notation for ethyl (2R)-2-(trifluoromethylsulfonyl)propanoate?
The canonical SMILES for ethyl (2R)-2-(trifluoromethylsulfonyl)propanoate is CCOC(=O)[C@@H](C)S(=O)(=O)C(F)(F)F.
What is the InChIKey of ethyl (2R)-2-(trifluoromethylsulfonyl)propanoate?
The InChIKey is VKHLSNCPOUQUPN-SCSAIBSYSA-N. The full InChI is InChI=1S/C6H9F3O4S/c1-3-13-5(10)4(2)14(11,12)6(7,8)9/h4H,3H2,1-2H3/t4-/m1/s1.
What are the key properties of ethyl (2R)-2-(trifluoromethylsulfonyl)propanoate?
ethyl (2R)-2-(trifluoromethylsulfonyl)propanoate has a molecular weight of 234.19 g/mol, XLogP of 0.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(trifluoromethylsulfonyl)propanoate is sourced from PubChem (CID 87767331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).