(2S)-2-[2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenoxy]propanoic acid

C18H14F6O5S — CID 11633897

IUPAC(2S)-2-[2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenoxy]propanoic acid
SMILESC[C@H](Oc1ccc(C(F)(F)F)cc1-c1ccc(S(C)(=O)=O)c(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C18H14F6O5S/c1-9(16(25)26)29-14-5-4-11(17(19,20)21)8-12(14)10-3-6-15(30(2,27)28)13(7-10)18(22,23)24/h3-9H,1-2H3,(H,25,26)/t9-/m0/s1
InChIKeyWRQIRYJIAFFXPN-VIFPVBQESA-N
MW456.36 g/mol
LogP4.65
Rot. Bonds5

About (2S)-2-[2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenoxy]propanoic acid

(2S)-2-[2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenoxy]propanoic acid (PubChem CID 11633897) has the molecular formula C18H14F6O5S and a molecular weight of 456.36 g/mol. Its IUPAC name is (2S)-2-[2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenoxy]propanoic acid
PubChem CID11633897
Molecular FormulaC18H14F6O5S
Molecular Weight456.36 g/mol
Exact Mass456.05
IUPAC Name(2S)-2-[2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenoxy]propanoic acid
SMILESC[C@H](Oc1ccc(C(F)(F)F)cc1-c1ccc(S(C)(=O)=O)c(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C18H14F6O5S/c1-9(16(25)26)29-14-5-4-11(17(19,20)21)8-12(14)10-3-6-15(30(2,27)28)13(7-10)18(22,23)24/h3-9H,1-2H3,(H,25,26)/t9-/m0/s1
InChIKeyWRQIRYJIAFFXPN-VIFPVBQESA-N
XLogP4.65
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.36
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenoxy]propanoic acid?
The IUPAC name of (2S)-2-[2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenoxy]propanoic acid (CID 11633897) is (2S)-2-[2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenoxy]propanoic acid is C[C@H](Oc1ccc(C(F)(F)F)cc1-c1ccc(S(C)(=O)=O)c(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of (2S)-2-[2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenoxy]propanoic acid?
The InChIKey is WRQIRYJIAFFXPN-VIFPVBQESA-N. The full InChI is InChI=1S/C18H14F6O5S/c1-9(16(25)26)29-14-5-4-11(17(19,20)21)8-12(14)10-3-6-15(30(2,27)28)13(7-10)18(22,23)24/h3-9H,1-2H3,(H,25,26)/t9-/m0/s1.
What are the key properties of (2S)-2-[2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenoxy]propanoic acid?
(2S)-2-[2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenoxy]propanoic acid has a molecular weight of 456.36 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]-4-(trifluoromethyl)phenoxy]propanoic acid is sourced from PubChem (CID 11633897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).