ethyl 3-methylsulfonyloxy-2-(2,2,2-trifluoroethyl)pentanoate

C10H17F3O5S — CID 15512410

IUPACethyl 3-methylsulfonyloxy-2-(2,2,2-trifluoroethyl)pentanoate
SMILESCCOC(=O)C(CC(F)(F)F)C(CC)OS(C)(=O)=O
InChIInChI=1S/C10H17F3O5S/c1-4-8(18-19(3,15)16)7(6-10(11,12)13)9(14)17-5-2/h7-8H,4-6H2,1-3H3
InChIKeyZOCLANCYQNKCQW-UHFFFAOYSA-N
MW306.30 g/mol
LogP1.87
Rot. Bonds7

About ethyl 3-methylsulfonyloxy-2-(2,2,2-trifluoroethyl)pentanoate

ethyl 3-methylsulfonyloxy-2-(2,2,2-trifluoroethyl)pentanoate (PubChem CID 15512410) has the molecular formula C10H17F3O5S and a molecular weight of 306.30 g/mol. Its IUPAC name is ethyl 3-methylsulfonyloxy-2-(2,2,2-trifluoroethyl)pentanoate.

Molecular Properties

Compound Nameethyl 3-methylsulfonyloxy-2-(2,2,2-trifluoroethyl)pentanoate
PubChem CID15512410
Molecular FormulaC10H17F3O5S
Molecular Weight306.30 g/mol
Exact Mass306.07
IUPAC Nameethyl 3-methylsulfonyloxy-2-(2,2,2-trifluoroethyl)pentanoate
SMILESCCOC(=O)C(CC(F)(F)F)C(CC)OS(C)(=O)=O
InChIInChI=1S/C10H17F3O5S/c1-4-8(18-19(3,15)16)7(6-10(11,12)13)9(14)17-5-2/h7-8H,4-6H2,1-3H3
InChIKeyZOCLANCYQNKCQW-UHFFFAOYSA-N
XLogP1.87
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methylsulfonyloxy-2-(2,2,2-trifluoroethyl)pentanoate?
The IUPAC name of ethyl 3-methylsulfonyloxy-2-(2,2,2-trifluoroethyl)pentanoate (CID 15512410) is ethyl 3-methylsulfonyloxy-2-(2,2,2-trifluoroethyl)pentanoate.
What is the SMILES notation for ethyl 3-methylsulfonyloxy-2-(2,2,2-trifluoroethyl)pentanoate?
The canonical SMILES for ethyl 3-methylsulfonyloxy-2-(2,2,2-trifluoroethyl)pentanoate is CCOC(=O)C(CC(F)(F)F)C(CC)OS(C)(=O)=O.
What is the InChIKey of ethyl 3-methylsulfonyloxy-2-(2,2,2-trifluoroethyl)pentanoate?
The InChIKey is ZOCLANCYQNKCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3O5S/c1-4-8(18-19(3,15)16)7(6-10(11,12)13)9(14)17-5-2/h7-8H,4-6H2,1-3H3.
What are the key properties of ethyl 3-methylsulfonyloxy-2-(2,2,2-trifluoroethyl)pentanoate?
ethyl 3-methylsulfonyloxy-2-(2,2,2-trifluoroethyl)pentanoate has a molecular weight of 306.30 g/mol, XLogP of 1.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methylsulfonyloxy-2-(2,2,2-trifluoroethyl)pentanoate is sourced from PubChem (CID 15512410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).