methyl 2-chloro-4-ethylsulfonyl-3-(2,2,2-trifluoroethoxy)benzoate

C12H12ClF3O5S — CID 175126591

IUPACmethyl 2-chloro-4-ethylsulfonyl-3-(2,2,2-trifluoroethoxy)benzoate
SMILESCCS(=O)(=O)c1ccc(C(=O)OC)c(Cl)c1OCC(F)(F)F
InChIInChI=1S/C12H12ClF3O5S/c1-3-22(18,19)8-5-4-7(11(17)20-2)9(13)10(8)21-6-12(14,15)16/h4-5H,3,6H2,1-2H3
InChIKeyODUPPLMWAZIQDH-UHFFFAOYSA-N
MW360.74 g/mol
LogP2.86
Rot. Bonds5

About methyl 2-chloro-4-ethylsulfonyl-3-(2,2,2-trifluoroethoxy)benzoate

methyl 2-chloro-4-ethylsulfonyl-3-(2,2,2-trifluoroethoxy)benzoate (PubChem CID 175126591) has the molecular formula C12H12ClF3O5S and a molecular weight of 360.74 g/mol. Its IUPAC name is methyl 2-chloro-4-ethylsulfonyl-3-(2,2,2-trifluoroethoxy)benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-ethylsulfonyl-3-(2,2,2-trifluoroethoxy)benzoate
PubChem CID175126591
Molecular FormulaC12H12ClF3O5S
Molecular Weight360.74 g/mol
Exact Mass360.00
IUPAC Namemethyl 2-chloro-4-ethylsulfonyl-3-(2,2,2-trifluoroethoxy)benzoate
SMILESCCS(=O)(=O)c1ccc(C(=O)OC)c(Cl)c1OCC(F)(F)F
InChIInChI=1S/C12H12ClF3O5S/c1-3-22(18,19)8-5-4-7(11(17)20-2)9(13)10(8)21-6-12(14,15)16/h4-5H,3,6H2,1-2H3
InChIKeyODUPPLMWAZIQDH-UHFFFAOYSA-N
XLogP2.86
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.74
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-ethylsulfonyl-3-(2,2,2-trifluoroethoxy)benzoate?
The IUPAC name of methyl 2-chloro-4-ethylsulfonyl-3-(2,2,2-trifluoroethoxy)benzoate (CID 175126591) is methyl 2-chloro-4-ethylsulfonyl-3-(2,2,2-trifluoroethoxy)benzoate.
What is the SMILES notation for methyl 2-chloro-4-ethylsulfonyl-3-(2,2,2-trifluoroethoxy)benzoate?
The canonical SMILES for methyl 2-chloro-4-ethylsulfonyl-3-(2,2,2-trifluoroethoxy)benzoate is CCS(=O)(=O)c1ccc(C(=O)OC)c(Cl)c1OCC(F)(F)F.
What is the InChIKey of methyl 2-chloro-4-ethylsulfonyl-3-(2,2,2-trifluoroethoxy)benzoate?
The InChIKey is ODUPPLMWAZIQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3O5S/c1-3-22(18,19)8-5-4-7(11(17)20-2)9(13)10(8)21-6-12(14,15)16/h4-5H,3,6H2,1-2H3.
What are the key properties of methyl 2-chloro-4-ethylsulfonyl-3-(2,2,2-trifluoroethoxy)benzoate?
methyl 2-chloro-4-ethylsulfonyl-3-(2,2,2-trifluoroethoxy)benzoate has a molecular weight of 360.74 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-ethylsulfonyl-3-(2,2,2-trifluoroethoxy)benzoate is sourced from PubChem (CID 175126591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).