4-(2-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenoxy]butanoic acid

C18H17F3O5S — CID 10179218

IUPAC4-(2-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenoxy]butanoic acid
SMILESCc1ccccc1S(=O)(=O)CCC(Oc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C18H17F3O5S/c1-12-4-2-3-5-16(12)27(24,25)11-10-15(17(22)23)26-14-8-6-13(7-9-14)18(19,20)21/h2-9,15H,10-11H2,1H3,(H,22,23)
InChIKeyNHZIHTLTATUWOF-UHFFFAOYSA-N
MW402.39 g/mol
LogP3.71
Rot. Bonds7

About 4-(2-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenoxy]butanoic acid

4-(2-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenoxy]butanoic acid (PubChem CID 10179218) has the molecular formula C18H17F3O5S and a molecular weight of 402.39 g/mol. Its IUPAC name is 4-(2-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenoxy]butanoic acid.

Molecular Properties

Compound Name4-(2-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenoxy]butanoic acid
PubChem CID10179218
Molecular FormulaC18H17F3O5S
Molecular Weight402.39 g/mol
Exact Mass402.07
IUPAC Name4-(2-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenoxy]butanoic acid
SMILESCc1ccccc1S(=O)(=O)CCC(Oc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C18H17F3O5S/c1-12-4-2-3-5-16(12)27(24,25)11-10-15(17(22)23)26-14-8-6-13(7-9-14)18(19,20)21/h2-9,15H,10-11H2,1H3,(H,22,23)
InChIKeyNHZIHTLTATUWOF-UHFFFAOYSA-N
XLogP3.71
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenoxy]butanoic acid?
The IUPAC name of 4-(2-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenoxy]butanoic acid (CID 10179218) is 4-(2-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenoxy]butanoic acid.
What is the SMILES notation for 4-(2-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenoxy]butanoic acid?
The canonical SMILES for 4-(2-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenoxy]butanoic acid is Cc1ccccc1S(=O)(=O)CCC(Oc1ccc(C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 4-(2-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenoxy]butanoic acid?
The InChIKey is NHZIHTLTATUWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3O5S/c1-12-4-2-3-5-16(12)27(24,25)11-10-15(17(22)23)26-14-8-6-13(7-9-14)18(19,20)21/h2-9,15H,10-11H2,1H3,(H,22,23).
What are the key properties of 4-(2-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenoxy]butanoic acid?
4-(2-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenoxy]butanoic acid has a molecular weight of 402.39 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylphenyl)sulfonyl-2-[4-(trifluoromethyl)phenoxy]butanoic acid is sourced from PubChem (CID 10179218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).