ethyl 2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanoate

C10H17F3O4S — CID 59253285

IUPACethyl 2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanoate
SMILESCCOC(=O)C(C)(C)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C10H17F3O4S/c1-4-17-8(14)9(2,3)18(15,16)7-5-6-10(11,12)13/h4-7H2,1-3H3
InChIKeyZNPOSDLWQGQWAL-UHFFFAOYSA-N
MW290.30 g/mol
LogP2.09
Rot. Bonds6

About ethyl 2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanoate

ethyl 2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanoate (PubChem CID 59253285) has the molecular formula C10H17F3O4S and a molecular weight of 290.30 g/mol. Its IUPAC name is ethyl 2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanoate
PubChem CID59253285
Molecular FormulaC10H17F3O4S
Molecular Weight290.30 g/mol
Exact Mass290.08
IUPAC Nameethyl 2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanoate
SMILESCCOC(=O)C(C)(C)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C10H17F3O4S/c1-4-17-8(14)9(2,3)18(15,16)7-5-6-10(11,12)13/h4-7H2,1-3H3
InChIKeyZNPOSDLWQGQWAL-UHFFFAOYSA-N
XLogP2.09
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 52.09
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-(4,4,4-trifluorobutylsulfonyl)propanoate?
The IUPAC name of ethyl 2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanoate (CID 59253285) is ethyl 2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanoate.
What is the SMILES notation for ethyl 2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanoate?
The canonical SMILES for ethyl 2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanoate is CCOC(=O)C(C)(C)S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of ethyl 2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanoate?
The InChIKey is ZNPOSDLWQGQWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3O4S/c1-4-17-8(14)9(2,3)18(15,16)7-5-6-10(11,12)13/h4-7H2,1-3H3.
What are the key properties of ethyl 2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanoate?
ethyl 2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanoate has a molecular weight of 290.30 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-(4,4,4-trifluorobutylsulfonyl)propanoate is sourced from PubChem (CID 59253285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).