2-[2-(4-ethylsulfonyl-2-methylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid

C18H17F3O5S — CID 53359023

IUPAC2-[2-(4-ethylsulfonyl-2-methylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
SMILESCCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c(C)c1
InChIInChI=1S/C18H17F3O5S/c1-3-27(24,25)13-5-6-14(11(2)8-13)15-9-12(18(19,20)21)4-7-16(15)26-10-17(22)23/h4-9H,3,10H2,1-2H3,(H,22,23)
InChIKeyKDOSMMYSHYZFQE-UHFFFAOYSA-N
MW402.39 g/mol
LogP3.94
Rot. Bonds6

About 2-[2-(4-ethylsulfonyl-2-methylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid

2-[2-(4-ethylsulfonyl-2-methylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid (PubChem CID 53359023) has the molecular formula C18H17F3O5S and a molecular weight of 402.39 g/mol. Its IUPAC name is 2-[2-(4-ethylsulfonyl-2-methylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(4-ethylsulfonyl-2-methylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
PubChem CID53359023
Molecular FormulaC18H17F3O5S
Molecular Weight402.39 g/mol
Exact Mass402.07
IUPAC Name2-[2-(4-ethylsulfonyl-2-methylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
SMILESCCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c(C)c1
InChIInChI=1S/C18H17F3O5S/c1-3-27(24,25)13-5-6-14(11(2)8-13)15-9-12(18(19,20)21)4-7-16(15)26-10-17(22)23/h4-9H,3,10H2,1-2H3,(H,22,23)
InChIKeyKDOSMMYSHYZFQE-UHFFFAOYSA-N
XLogP3.94
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethylsulfonyl-2-methylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid?
The IUPAC name of 2-[2-(4-ethylsulfonyl-2-methylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid (CID 53359023) is 2-[2-(4-ethylsulfonyl-2-methylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-(4-ethylsulfonyl-2-methylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid?
The canonical SMILES for 2-[2-(4-ethylsulfonyl-2-methylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid is CCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c(C)c1.
What is the InChIKey of 2-[2-(4-ethylsulfonyl-2-methylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid?
The InChIKey is KDOSMMYSHYZFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3O5S/c1-3-27(24,25)13-5-6-14(11(2)8-13)15-9-12(18(19,20)21)4-7-16(15)26-10-17(22)23/h4-9H,3,10H2,1-2H3,(H,22,23).
What are the key properties of 2-[2-(4-ethylsulfonyl-2-methylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid?
2-[2-(4-ethylsulfonyl-2-methylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid has a molecular weight of 402.39 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethylsulfonyl-2-methylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid is sourced from PubChem (CID 53359023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).