Propanoic acid, 2-methyl-2-(4-((trifluoromethyl)sulfonyl)phenoxy)-, ethyl ester

C13H15F3O5S — CID 213319

IUPACethyl 2-methyl-2-[4-(trifluoromethylsulfonyl)phenoxy]propanoate
SMILESCCOC(=O)C(C)(C)OC1=CC=C(C=C1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H15F3O5S/c1-4-20-11(17)12(2,3)21-9-5-7-10(8-6-9)22(18,19)13(14,15)16/h5-8H,4H2,1-3H3
InChIKeySOEMGZMZNINGPN-UHFFFAOYSA-N
MW340.32 g/mol
LogP3.20
Rot. Bonds6

About Propanoic acid, 2-methyl-2-(4-((trifluoromethyl)sulfonyl)phenoxy)-, ethyl ester

Propanoic acid, 2-methyl-2-(4-((trifluoromethyl)sulfonyl)phenoxy)-, ethyl ester (PubChem CID 213319) has the molecular formula C13H15F3O5S and a molecular weight of 340.32 g/mol. Its IUPAC name is ethyl 2-methyl-2-[4-(trifluoromethylsulfonyl)phenoxy]propanoate.

Molecular Properties

Compound NamePropanoic acid, 2-methyl-2-(4-((trifluoromethyl)sulfonyl)phenoxy)-, ethyl ester
PubChem CID213319
Molecular FormulaC13H15F3O5S
Molecular Weight340.32 g/mol
Exact Mass340.06
IUPAC Nameethyl 2-methyl-2-[4-(trifluoromethylsulfonyl)phenoxy]propanoate
SMILESCCOC(=O)C(C)(C)OC1=CC=C(C=C1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H15F3O5S/c1-4-20-11(17)12(2,3)21-9-5-7-10(8-6-9)22(18,19)13(14,15)16/h5-8H,4H2,1-3H3
InChIKeySOEMGZMZNINGPN-UHFFFAOYSA-N
XLogP3.20
TPSA78.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity485

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.32
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

Ethyl 2-(4-sulfamoylphenoxy)propanoate
CID 2725665
2,2'-[Sulfonylbis(benzene-4,1-diyloxy)]diacetic acid
CID 236781
(3R)-4,4-Difluoro-3-((4-methoxyphenyl)sulfonyl)butanoic acid
CID 16129580
(3R)-4,4-difluoro-3-(4-methoxyphenyl)sulfonylbutanoate
CID 24916934
(4-(4-Ethoxycarbonylmethoxybenzenesulfonyl)phenoxy)acetic acid ethyl ester
CID 257599
tert-Butyl 2-[4-(diphenylsulphonium)phenoxy]acetate, nonaflate salt
CID 22057304
Propanoic acid, 2-methyl-2-(4-((trifluoromethyl)thio)phenoxy)-, ethyl ester
CID 213286
2-(3-Methanesulfonylphenoxy)acetic acid
CID 23274137
2-(4-(Chlorosulfonyl)phenoxy)acetic acid
CID 14720606
Methyl 2-[4-(chlorosulfonyl)phenoxy]acetate
CID 22479292
Boc-methoxyphenyldiphenylsulfonium triflate
CID 16213834
Acetic acid, [2-(difluoromethanesulfonyl)phenoxy]-
CID 593932

Frequently Asked Questions

What is the IUPAC name of Propanoic acid, 2-methyl-2-(4-((trifluoromethyl)sulfonyl)phenoxy)-, ethyl ester?
The IUPAC name of Propanoic acid, 2-methyl-2-(4-((trifluoromethyl)sulfonyl)phenoxy)-, ethyl ester (CID 213319) is ethyl 2-methyl-2-[4-(trifluoromethylsulfonyl)phenoxy]propanoate.
What is the SMILES notation for Propanoic acid, 2-methyl-2-(4-((trifluoromethyl)sulfonyl)phenoxy)-, ethyl ester?
The canonical SMILES for Propanoic acid, 2-methyl-2-(4-((trifluoromethyl)sulfonyl)phenoxy)-, ethyl ester is CCOC(=O)C(C)(C)OC1=CC=C(C=C1)S(=O)(=O)C(F)(F)F.
What is the InChIKey of Propanoic acid, 2-methyl-2-(4-((trifluoromethyl)sulfonyl)phenoxy)-, ethyl ester?
The InChIKey is SOEMGZMZNINGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O5S/c1-4-20-11(17)12(2,3)21-9-5-7-10(8-6-9)22(18,19)13(14,15)16/h5-8H,4H2,1-3H3.
What are the key properties of Propanoic acid, 2-methyl-2-(4-((trifluoromethyl)sulfonyl)phenoxy)-, ethyl ester?
Propanoic acid, 2-methyl-2-(4-((trifluoromethyl)sulfonyl)phenoxy)-, ethyl ester has a molecular weight of 340.32 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Propanoic acid, 2-methyl-2-(4-((trifluoromethyl)sulfonyl)phenoxy)-, ethyl ester is sourced from PubChem (CID 213319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).