2-[4-chloro-2-[2-[3-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]phenyl]ethynyl]phenoxy]acetic acid

C24H16ClF3O5S — CID 46865196

IUPAC2-[4-chloro-2-[2-[3-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]phenyl]ethynyl]phenoxy]acetic acid
SMILESCS(=O)(=O)c1cc(C#Cc2cc(Cl)ccc2OCC(=O)O)ccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H16ClF3O5S/c1-34(31,32)22-12-15(2-4-17-13-19(25)9-11-21(17)33-14-23(29)30)3-10-20(22)16-5-7-18(8-6-16)24(26,27)28/h3,5-13H,14H2,1H3,(H,29,30)
InChIKeyZGDVHJUGCOXDPE-UHFFFAOYSA-N
MW508.90 g/mol
LogP5.29
Rot. Bonds5

About 2-[4-chloro-2-[2-[3-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]phenyl]ethynyl]phenoxy]acetic acid

2-[4-chloro-2-[2-[3-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]phenyl]ethynyl]phenoxy]acetic acid (PubChem CID 46865196) has the molecular formula C24H16ClF3O5S and a molecular weight of 508.90 g/mol. Its IUPAC name is 2-[4-chloro-2-[2-[3-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]phenyl]ethynyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[2-[3-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]phenyl]ethynyl]phenoxy]acetic acid
PubChem CID46865196
Molecular FormulaC24H16ClF3O5S
Molecular Weight508.90 g/mol
Exact Mass508.04
IUPAC Name2-[4-chloro-2-[2-[3-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]phenyl]ethynyl]phenoxy]acetic acid
SMILESCS(=O)(=O)c1cc(C#Cc2cc(Cl)ccc2OCC(=O)O)ccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H16ClF3O5S/c1-34(31,32)22-12-15(2-4-17-13-19(25)9-11-21(17)33-14-23(29)30)3-10-20(22)16-5-7-18(8-6-16)24(26,27)28/h3,5-13H,14H2,1H3,(H,29,30)
InChIKeyZGDVHJUGCOXDPE-UHFFFAOYSA-N
XLogP5.29
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.90
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[4-chloro-2-[2-[3-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]phenyl]ethynyl]phenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[2-[3-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]phenyl]ethynyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[2-[3-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]phenyl]ethynyl]phenoxy]acetic acid (CID 46865196) is 2-[4-chloro-2-[2-[3-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]phenyl]ethynyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[2-[3-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]phenyl]ethynyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[2-[3-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]phenyl]ethynyl]phenoxy]acetic acid is CS(=O)(=O)c1cc(C#Cc2cc(Cl)ccc2OCC(=O)O)ccc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[4-chloro-2-[2-[3-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]phenyl]ethynyl]phenoxy]acetic acid?
The InChIKey is ZGDVHJUGCOXDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF3O5S/c1-34(31,32)22-12-15(2-4-17-13-19(25)9-11-21(17)33-14-23(29)30)3-10-20(22)16-5-7-18(8-6-16)24(26,27)28/h3,5-13H,14H2,1H3,(H,29,30).
What are the key properties of 2-[4-chloro-2-[2-[3-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]phenyl]ethynyl]phenoxy]acetic acid?
2-[4-chloro-2-[2-[3-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]phenyl]ethynyl]phenoxy]acetic acid has a molecular weight of 508.90 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[2-[3-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]phenyl]ethynyl]phenoxy]acetic acid is sourced from PubChem (CID 46865196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).