ethyl 2-[3-[2-(methylsulfonyloxymethyl)-4-(trifluoromethyl)phenoxy]phenyl]acetate

C19H19F3O6S — CID 58288540

IUPACethyl 2-[3-[2-(methylsulfonyloxymethyl)-4-(trifluoromethyl)phenoxy]phenyl]acetate
SMILESCCOC(=O)Cc1cccc(Oc2ccc(C(F)(F)F)cc2COS(C)(=O)=O)c1
InChIInChI=1S/C19H19F3O6S/c1-3-26-18(23)10-13-5-4-6-16(9-13)28-17-8-7-15(19(20,21)22)11-14(17)12-27-29(2,24)25/h4-9,11H,3,10,12H2,1-2H3
InChIKeyRKDUSRVIRYSRBF-UHFFFAOYSA-N
MW432.42 g/mol
LogP4.08
Rot. Bonds8

About ethyl 2-[3-[2-(methylsulfonyloxymethyl)-4-(trifluoromethyl)phenoxy]phenyl]acetate

ethyl 2-[3-[2-(methylsulfonyloxymethyl)-4-(trifluoromethyl)phenoxy]phenyl]acetate (PubChem CID 58288540) has the molecular formula C19H19F3O6S and a molecular weight of 432.42 g/mol. Its IUPAC name is ethyl 2-[3-[2-(methylsulfonyloxymethyl)-4-(trifluoromethyl)phenoxy]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[2-(methylsulfonyloxymethyl)-4-(trifluoromethyl)phenoxy]phenyl]acetate
PubChem CID58288540
Molecular FormulaC19H19F3O6S
Molecular Weight432.42 g/mol
Exact Mass432.09
IUPAC Nameethyl 2-[3-[2-(methylsulfonyloxymethyl)-4-(trifluoromethyl)phenoxy]phenyl]acetate
SMILESCCOC(=O)Cc1cccc(Oc2ccc(C(F)(F)F)cc2COS(C)(=O)=O)c1
InChIInChI=1S/C19H19F3O6S/c1-3-26-18(23)10-13-5-4-6-16(9-13)28-17-8-7-15(19(20,21)22)11-14(17)12-27-29(2,24)25/h4-9,11H,3,10,12H2,1-2H3
InChIKeyRKDUSRVIRYSRBF-UHFFFAOYSA-N
XLogP4.08
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.42
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[3-[2-(methylsulfonyloxymethyl)-4-(trifluoromethyl)phenoxy]phenyl]acetate?
The IUPAC name of ethyl 2-[3-[2-(methylsulfonyloxymethyl)-4-(trifluoromethyl)phenoxy]phenyl]acetate (CID 58288540) is ethyl 2-[3-[2-(methylsulfonyloxymethyl)-4-(trifluoromethyl)phenoxy]phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-[2-(methylsulfonyloxymethyl)-4-(trifluoromethyl)phenoxy]phenyl]acetate?
The canonical SMILES for ethyl 2-[3-[2-(methylsulfonyloxymethyl)-4-(trifluoromethyl)phenoxy]phenyl]acetate is CCOC(=O)Cc1cccc(Oc2ccc(C(F)(F)F)cc2COS(C)(=O)=O)c1.
What is the InChIKey of ethyl 2-[3-[2-(methylsulfonyloxymethyl)-4-(trifluoromethyl)phenoxy]phenyl]acetate?
The InChIKey is RKDUSRVIRYSRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3O6S/c1-3-26-18(23)10-13-5-4-6-16(9-13)28-17-8-7-15(19(20,21)22)11-14(17)12-27-29(2,24)25/h4-9,11H,3,10,12H2,1-2H3.
What are the key properties of ethyl 2-[3-[2-(methylsulfonyloxymethyl)-4-(trifluoromethyl)phenoxy]phenyl]acetate?
ethyl 2-[3-[2-(methylsulfonyloxymethyl)-4-(trifluoromethyl)phenoxy]phenyl]acetate has a molecular weight of 432.42 g/mol, XLogP of 4.08, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[2-(methylsulfonyloxymethyl)-4-(trifluoromethyl)phenoxy]phenyl]acetate is sourced from PubChem (CID 58288540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).