methyl 3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]butanoate

C9H15F3O5S — CID 66116220

IUPACmethyl 3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]butanoate
SMILESCOC(=O)CC(C)S(=O)(=O)CCOCC(F)(F)F
InChIInChI=1S/C9H15F3O5S/c1-7(5-8(13)16-2)18(14,15)4-3-17-6-9(10,11)12/h7H,3-6H2,1-2H3
InChIKeySMZQUCQPMLNQGX-UHFFFAOYSA-N
MW292.28 g/mol
LogP0.93
Rot. Bonds7

About methyl 3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]butanoate

methyl 3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]butanoate (PubChem CID 66116220) has the molecular formula C9H15F3O5S and a molecular weight of 292.28 g/mol. Its IUPAC name is methyl 3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]butanoate.

Molecular Properties

Compound Namemethyl 3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]butanoate
PubChem CID66116220
Molecular FormulaC9H15F3O5S
Molecular Weight292.28 g/mol
Exact Mass292.06
IUPAC Namemethyl 3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]butanoate
SMILESCOC(=O)CC(C)S(=O)(=O)CCOCC(F)(F)F
InChIInChI=1S/C9H15F3O5S/c1-7(5-8(13)16-2)18(14,15)4-3-17-6-9(10,11)12/h7H,3-6H2,1-2H3
InChIKeySMZQUCQPMLNQGX-UHFFFAOYSA-N
XLogP0.93
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.28
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]butanoate?
The IUPAC name of methyl 3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]butanoate (CID 66116220) is methyl 3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]butanoate.
What is the SMILES notation for methyl 3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]butanoate?
The canonical SMILES for methyl 3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]butanoate is COC(=O)CC(C)S(=O)(=O)CCOCC(F)(F)F.
What is the InChIKey of methyl 3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]butanoate?
The InChIKey is SMZQUCQPMLNQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3O5S/c1-7(5-8(13)16-2)18(14,15)4-3-17-6-9(10,11)12/h7H,3-6H2,1-2H3.
What are the key properties of methyl 3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]butanoate?
methyl 3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]butanoate has a molecular weight of 292.28 g/mol, XLogP of 0.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]butanoate is sourced from PubChem (CID 66116220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).