ethyl 2-methyl-2-(3,3,3-trifluoropropylsulfonyl)propanoate

C9H15F3O4S — CID 59253216

IUPACethyl 2-methyl-2-(3,3,3-trifluoropropylsulfonyl)propanoate
SMILESCCOC(=O)C(C)(C)S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C9H15F3O4S/c1-4-16-7(13)8(2,3)17(14,15)6-5-9(10,11)12/h4-6H2,1-3H3
InChIKeyBFJRBTHTLZLMCR-UHFFFAOYSA-N
MW276.28 g/mol
LogP1.70
Rot. Bonds5

About ethyl 2-methyl-2-(3,3,3-trifluoropropylsulfonyl)propanoate

ethyl 2-methyl-2-(3,3,3-trifluoropropylsulfonyl)propanoate (PubChem CID 59253216) has the molecular formula C9H15F3O4S and a molecular weight of 276.28 g/mol. Its IUPAC name is ethyl 2-methyl-2-(3,3,3-trifluoropropylsulfonyl)propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-(3,3,3-trifluoropropylsulfonyl)propanoate
PubChem CID59253216
Molecular FormulaC9H15F3O4S
Molecular Weight276.28 g/mol
Exact Mass276.06
IUPAC Nameethyl 2-methyl-2-(3,3,3-trifluoropropylsulfonyl)propanoate
SMILESCCOC(=O)C(C)(C)S(=O)(=O)CCC(F)(F)F
InChIInChI=1S/C9H15F3O4S/c1-4-16-7(13)8(2,3)17(14,15)6-5-9(10,11)12/h4-6H2,1-3H3
InChIKeyBFJRBTHTLZLMCR-UHFFFAOYSA-N
XLogP1.70
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-(3,3,3-trifluoropropylsulfonyl)propanoate?
The IUPAC name of ethyl 2-methyl-2-(3,3,3-trifluoropropylsulfonyl)propanoate (CID 59253216) is ethyl 2-methyl-2-(3,3,3-trifluoropropylsulfonyl)propanoate.
What is the SMILES notation for ethyl 2-methyl-2-(3,3,3-trifluoropropylsulfonyl)propanoate?
The canonical SMILES for ethyl 2-methyl-2-(3,3,3-trifluoropropylsulfonyl)propanoate is CCOC(=O)C(C)(C)S(=O)(=O)CCC(F)(F)F.
What is the InChIKey of ethyl 2-methyl-2-(3,3,3-trifluoropropylsulfonyl)propanoate?
The InChIKey is BFJRBTHTLZLMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O4S/c1-4-16-7(13)8(2,3)17(14,15)6-5-9(10,11)12/h4-6H2,1-3H3.
What are the key properties of ethyl 2-methyl-2-(3,3,3-trifluoropropylsulfonyl)propanoate?
ethyl 2-methyl-2-(3,3,3-trifluoropropylsulfonyl)propanoate has a molecular weight of 276.28 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-(3,3,3-trifluoropropylsulfonyl)propanoate is sourced from PubChem (CID 59253216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).