2-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]butanoic acid

C18H17F3O4S — CID 19878836

IUPAC2-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]butanoic acid
SMILESCc1ccc(S(=O)(=O)C(CCc2cccc(C(F)(F)F)c2)C(=O)O)cc1
InChIInChI=1S/C18H17F3O4S/c1-12-5-8-15(9-6-12)26(24,25)16(17(22)23)10-7-13-3-2-4-14(11-13)18(19,20)21/h2-6,8-9,11,16H,7,10H2,1H3,(H,22,23)
InChIKeyFHAHUYPXISRIGD-UHFFFAOYSA-N
MW386.39 g/mol
LogP3.87
Rot. Bonds6

About 2-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]butanoic acid

2-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]butanoic acid (PubChem CID 19878836) has the molecular formula C18H17F3O4S and a molecular weight of 386.39 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]butanoic acid.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]butanoic acid
PubChem CID19878836
Molecular FormulaC18H17F3O4S
Molecular Weight386.39 g/mol
Exact Mass386.08
IUPAC Name2-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]butanoic acid
SMILESCc1ccc(S(=O)(=O)C(CCc2cccc(C(F)(F)F)c2)C(=O)O)cc1
InChIInChI=1S/C18H17F3O4S/c1-12-5-8-15(9-6-12)26(24,25)16(17(22)23)10-7-13-3-2-4-14(11-13)18(19,20)21/h2-6,8-9,11,16H,7,10H2,1H3,(H,22,23)
InChIKeyFHAHUYPXISRIGD-UHFFFAOYSA-N
XLogP3.87
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.39
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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trans-Sulindac
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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]butanoic acid?
The IUPAC name of 2-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]butanoic acid (CID 19878836) is 2-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]butanoic acid.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]butanoic acid?
The canonical SMILES for 2-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]butanoic acid is Cc1ccc(S(=O)(=O)C(CCc2cccc(C(F)(F)F)c2)C(=O)O)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]butanoic acid?
The InChIKey is FHAHUYPXISRIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3O4S/c1-12-5-8-15(9-6-12)26(24,25)16(17(22)23)10-7-13-3-2-4-14(11-13)18(19,20)21/h2-6,8-9,11,16H,7,10H2,1H3,(H,22,23).
What are the key properties of 2-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]butanoic acid?
2-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]butanoic acid has a molecular weight of 386.39 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]butanoic acid is sourced from PubChem (CID 19878836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).