2-[4-chloro-2-[2-(2-fluoro-5-propan-2-ylsulfonylphenyl)ethynyl]phenoxy]acetic acid

C19H16ClFO5S — CID 46865974

IUPAC2-[4-chloro-2-[2-(2-fluoro-5-propan-2-ylsulfonylphenyl)ethynyl]phenoxy]acetic acid
SMILESCC(C)S(=O)(=O)c1ccc(F)c(C#Cc2cc(Cl)ccc2OCC(=O)O)c1
InChIInChI=1S/C19H16ClFO5S/c1-12(2)27(24,25)16-6-7-17(21)13(10-16)3-4-14-9-15(20)5-8-18(14)26-11-19(22)23/h5-10,12H,11H2,1-2H3,(H,22,23)
InChIKeyWDFVQSRUDGXQAS-UHFFFAOYSA-N
MW410.85 g/mol
LogP3.52
Rot. Bonds5

About 2-[4-chloro-2-[2-(2-fluoro-5-propan-2-ylsulfonylphenyl)ethynyl]phenoxy]acetic acid

2-[4-chloro-2-[2-(2-fluoro-5-propan-2-ylsulfonylphenyl)ethynyl]phenoxy]acetic acid (PubChem CID 46865974) has the molecular formula C19H16ClFO5S and a molecular weight of 410.85 g/mol. Its IUPAC name is 2-[4-chloro-2-[2-(2-fluoro-5-propan-2-ylsulfonylphenyl)ethynyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[2-(2-fluoro-5-propan-2-ylsulfonylphenyl)ethynyl]phenoxy]acetic acid
PubChem CID46865974
Molecular FormulaC19H16ClFO5S
Molecular Weight410.85 g/mol
Exact Mass410.04
IUPAC Name2-[4-chloro-2-[2-(2-fluoro-5-propan-2-ylsulfonylphenyl)ethynyl]phenoxy]acetic acid
SMILESCC(C)S(=O)(=O)c1ccc(F)c(C#Cc2cc(Cl)ccc2OCC(=O)O)c1
InChIInChI=1S/C19H16ClFO5S/c1-12(2)27(24,25)16-6-7-17(21)13(10-16)3-4-14-9-15(20)5-8-18(14)26-11-19(22)23/h5-10,12H,11H2,1-2H3,(H,22,23)
InChIKeyWDFVQSRUDGXQAS-UHFFFAOYSA-N
XLogP3.52
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.85
LogP ≤ 53.52
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-(2-fluoro-5-propan-2-ylsulfonylphenyl)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

Related Compounds

2-[4-chloro-2-[2-(5-methylsulfonyl-2-propan-2-ylphenyl)ethynyl]phenoxy]acetic acid
CID 56594650
2-[4-chloro-2-[2-[4-(dimethylcarbamoyl)-3-propan-2-ylsulfonylphenyl]ethynyl]phenoxy]acetic acid
CID 46865523
2-[4-chloro-2-[2-[4-(morpholine-4-carbonyl)-3-propan-2-ylsulfonylphenyl]ethynyl]phenoxy]acetic acid
CID 56595313
2-[4-chloro-2-[2-[5-(methanesulfonamido)-2-methylphenyl]ethynyl]phenoxy]acetic acid
CID 46865090
2-(4-propan-2-ylsulfonylphenoxy)acetic acid
CID 82646763
2-[4-chloro-2-(1-chloroethyl)phenoxy]acetic acid
CID 68981824
2-[4-chloro-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethynyl]phenoxy]acetic acid
CID 46865878
2-[4-chloro-2-(2-chloro-4-methylsulfonylphenyl)phenoxy]acetic acid
CID 54586637
2-(4-chloro-2-nitrophenoxy)acetic acid
CID 715650
tris(2-(2,4-dichlorophenoxy)acetic acid);samarium
CID 164580360
sodium 2-(2,4-dichlorophenoxy)acetic acid
CID 91996937
tert-butyl 2-[4-cyano-2-[2-(2-fluoro-5-methylsulfonylphenyl)ethynyl]phenoxy]acetate
CID 58521827

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[2-(2-fluoro-5-propan-2-ylsulfonylphenyl)ethynyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[2-(2-fluoro-5-propan-2-ylsulfonylphenyl)ethynyl]phenoxy]acetic acid (CID 46865974) is 2-[4-chloro-2-[2-(2-fluoro-5-propan-2-ylsulfonylphenyl)ethynyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[2-(2-fluoro-5-propan-2-ylsulfonylphenyl)ethynyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[2-(2-fluoro-5-propan-2-ylsulfonylphenyl)ethynyl]phenoxy]acetic acid is CC(C)S(=O)(=O)c1ccc(F)c(C#Cc2cc(Cl)ccc2OCC(=O)O)c1.
What is the InChIKey of 2-[4-chloro-2-[2-(2-fluoro-5-propan-2-ylsulfonylphenyl)ethynyl]phenoxy]acetic acid?
The InChIKey is WDFVQSRUDGXQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFO5S/c1-12(2)27(24,25)16-6-7-17(21)13(10-16)3-4-14-9-15(20)5-8-18(14)26-11-19(22)23/h5-10,12H,11H2,1-2H3,(H,22,23).
What are the key properties of 2-[4-chloro-2-[2-(2-fluoro-5-propan-2-ylsulfonylphenyl)ethynyl]phenoxy]acetic acid?
2-[4-chloro-2-[2-(2-fluoro-5-propan-2-ylsulfonylphenyl)ethynyl]phenoxy]acetic acid has a molecular weight of 410.85 g/mol, XLogP of 3.52, 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-(2-fluoro-5-propan-2-ylsulfonylphenyl)ethynyl]phenoxy]acetic acid is sourced from PubChem (CID 46865974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).