2-[4-chloro-2-[2-(5-ethylsulfonyl-2-fluorophenyl)ethynyl]phenoxy]-3,3-dimethylbutanoic acid

C22H22ClFO5S — CID 67008339

IUPAC2-[4-chloro-2-[2-(5-ethylsulfonyl-2-fluorophenyl)ethynyl]phenoxy]-3,3-dimethylbutanoic acid
SMILESCCS(=O)(=O)c1ccc(F)c(C#Cc2cc(Cl)ccc2OC(C(=O)O)C(C)(C)C)c1
InChIInChI=1S/C22H22ClFO5S/c1-5-30(27,28)17-9-10-18(24)14(13-17)6-7-15-12-16(23)8-11-19(15)29-20(21(25)26)22(2,3)4/h8-13,20H,5H2,1-4H3,(H,25,26)
InChIKeyHUHJMOSQEUMLDL-UHFFFAOYSA-N
MW452.93 g/mol
LogP4.55
Rot. Bonds5

About 2-[4-chloro-2-[2-(5-ethylsulfonyl-2-fluorophenyl)ethynyl]phenoxy]-3,3-dimethylbutanoic acid

2-[4-chloro-2-[2-(5-ethylsulfonyl-2-fluorophenyl)ethynyl]phenoxy]-3,3-dimethylbutanoic acid (PubChem CID 67008339) has the molecular formula C22H22ClFO5S and a molecular weight of 452.93 g/mol. Its IUPAC name is 2-[4-chloro-2-[2-(5-ethylsulfonyl-2-fluorophenyl)ethynyl]phenoxy]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[2-(5-ethylsulfonyl-2-fluorophenyl)ethynyl]phenoxy]-3,3-dimethylbutanoic acid
PubChem CID67008339
Molecular FormulaC22H22ClFO5S
Molecular Weight452.93 g/mol
Exact Mass452.09
IUPAC Name2-[4-chloro-2-[2-(5-ethylsulfonyl-2-fluorophenyl)ethynyl]phenoxy]-3,3-dimethylbutanoic acid
SMILESCCS(=O)(=O)c1ccc(F)c(C#Cc2cc(Cl)ccc2OC(C(=O)O)C(C)(C)C)c1
InChIInChI=1S/C22H22ClFO5S/c1-5-30(27,28)17-9-10-18(24)14(13-17)6-7-15-12-16(23)8-11-19(15)29-20(21(25)26)22(2,3)4/h8-13,20H,5H2,1-4H3,(H,25,26)
InChIKeyHUHJMOSQEUMLDL-UHFFFAOYSA-N
XLogP4.55
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.93
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-Chloro-2-((2-fluoro-5-(propylsulfonyl)phenyl)ethynyl)phenoxy)acetic acid
CID 56589600
(4-Chloro-2-((2-methyl-5-(propylsulfonyl)phenyl)ethynyl)phenoxy)acetic acid
CID 46853755
2-(5-Chloro-4''-(ethylsulfonyl)-2''-(trifluoromethyl)biphenyl-2-yloxy)acetic acid
CID 11189402
2-[4-[2-[(4-Chlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid
CID 11211156
{[5-Chloro-4'-(ethylsulfonyl)biphenyl-2-yl]oxy}acetic acid
CID 11325699
2-(5-Chloro-4''-(ethylsulfonyl)-2''-methylbiphenyl-2-yloxy)acetic acid
CID 11326126
2-[4-Chloro-2-[2-[3-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]phenyl]ethynyl]phenoxy]acetic acid
CID 46865196
2-[4-Chloro-2-[2-[4-(4-chlorophenyl)-3-methylsulfonylphenyl]ethynyl]phenoxy]acetic acid
CID 46865197
2-[4-Chloro-2-[2-[4-(3-chlorophenyl)-3-methylsulfonylphenyl]ethynyl]phenoxy]acetic acid
CID 46865198
2-[4-Chloro-2-[2-[4-(2-chlorophenyl)-3-methylsulfonylphenyl]ethynyl]phenoxy]acetic acid
CID 46865200
{4-Chloro-2-[(1,1-dioxido-2,3-dihydro-1-benzothien-6-yl)ethynyl]phenoxy}acetic acid
CID 46865312
2-[4-Chloro-2-[2-(1,1-dioxo-1-benzothiophen-6-yl)ethynyl]phenoxy]acetic acid
CID 46865413

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[2-(5-ethylsulfonyl-2-fluorophenyl)ethynyl]phenoxy]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[4-chloro-2-[2-(5-ethylsulfonyl-2-fluorophenyl)ethynyl]phenoxy]-3,3-dimethylbutanoic acid (CID 67008339) is 2-[4-chloro-2-[2-(5-ethylsulfonyl-2-fluorophenyl)ethynyl]phenoxy]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[4-chloro-2-[2-(5-ethylsulfonyl-2-fluorophenyl)ethynyl]phenoxy]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[4-chloro-2-[2-(5-ethylsulfonyl-2-fluorophenyl)ethynyl]phenoxy]-3,3-dimethylbutanoic acid is CCS(=O)(=O)c1ccc(F)c(C#Cc2cc(Cl)ccc2OC(C(=O)O)C(C)(C)C)c1.
What is the InChIKey of 2-[4-chloro-2-[2-(5-ethylsulfonyl-2-fluorophenyl)ethynyl]phenoxy]-3,3-dimethylbutanoic acid?
The InChIKey is HUHJMOSQEUMLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFO5S/c1-5-30(27,28)17-9-10-18(24)14(13-17)6-7-15-12-16(23)8-11-19(15)29-20(21(25)26)22(2,3)4/h8-13,20H,5H2,1-4H3,(H,25,26).
What are the key properties of 2-[4-chloro-2-[2-(5-ethylsulfonyl-2-fluorophenyl)ethynyl]phenoxy]-3,3-dimethylbutanoic acid?
2-[4-chloro-2-[2-(5-ethylsulfonyl-2-fluorophenyl)ethynyl]phenoxy]-3,3-dimethylbutanoic acid has a molecular weight of 452.93 g/mol, XLogP of 4.55, 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-(5-ethylsulfonyl-2-fluorophenyl)ethynyl]phenoxy]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 67008339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).