2-[4-chloro-2-[2-(5-methylsulfonyl-2-propan-2-ylphenyl)ethynyl]phenoxy]acetic acid

C20H19ClO5S — CID 56594650

IUPAC2-[4-chloro-2-[2-(5-methylsulfonyl-2-propan-2-ylphenyl)ethynyl]phenoxy]acetic acid
SMILESCC(C)c1ccc(S(C)(=O)=O)cc1C#Cc1cc(Cl)ccc1OCC(=O)O
InChIInChI=1S/C20H19ClO5S/c1-13(2)18-8-7-17(27(3,24)25)11-14(18)4-5-15-10-16(21)6-9-19(15)26-12-20(22)23/h6-11,13H,12H2,1-3H3,(H,22,23)
InChIKeyJYAOXMZQLSENSK-UHFFFAOYSA-N
MW406.89 g/mol
LogP3.73
Rot. Bonds5

About 2-[4-chloro-2-[2-(5-methylsulfonyl-2-propan-2-ylphenyl)ethynyl]phenoxy]acetic acid

2-[4-chloro-2-[2-(5-methylsulfonyl-2-propan-2-ylphenyl)ethynyl]phenoxy]acetic acid (PubChem CID 56594650) has the molecular formula C20H19ClO5S and a molecular weight of 406.89 g/mol. Its IUPAC name is 2-[4-chloro-2-[2-(5-methylsulfonyl-2-propan-2-ylphenyl)ethynyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[2-(5-methylsulfonyl-2-propan-2-ylphenyl)ethynyl]phenoxy]acetic acid
PubChem CID56594650
Molecular FormulaC20H19ClO5S
Molecular Weight406.89 g/mol
Exact Mass406.06
IUPAC Name2-[4-chloro-2-[2-(5-methylsulfonyl-2-propan-2-ylphenyl)ethynyl]phenoxy]acetic acid
SMILESCC(C)c1ccc(S(C)(=O)=O)cc1C#Cc1cc(Cl)ccc1OCC(=O)O
InChIInChI=1S/C20H19ClO5S/c1-13(2)18-8-7-17(27(3,24)25)11-14(18)4-5-15-10-16(21)6-9-19(15)26-12-20(22)23/h6-11,13H,12H2,1-3H3,(H,22,23)
InChIKeyJYAOXMZQLSENSK-UHFFFAOYSA-N
XLogP3.73
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 53.73
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

2-[4-chloro-2-[2-(2-fluoro-5-propan-2-ylsulfonylphenyl)ethynyl]phenoxy]acetic acid
CID 46865974
2-[4-chloro-2-(2-chloro-4-methylsulfonylphenyl)phenoxy]acetic acid
CID 54586637
2-[4-chloro-2-[2-[5-(methanesulfonamido)-2-methylphenyl]ethynyl]phenoxy]acetic acid
CID 46865090
2-[4-chloro-2-(4-methylsulfonylphenyl)sulfinylphenoxy]acetic acid
CID 11326709
2-[4-chloro-2-(1-chloroethyl)phenoxy]acetic acid
CID 68981824
2-[4-chloro-2-[2-[4-(dimethylcarbamoyl)-3-propan-2-ylsulfonylphenyl]ethynyl]phenoxy]acetic acid
CID 46865523
2-[4-chloro-2-(2-methylsulfonylphenyl)sulfanylphenoxy]acetic acid
CID 11773171
2-[4-chloro-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethynyl]phenoxy]acetic acid
CID 46865878
tert-butyl 2-[4-cyano-2-[2-(2-fluoro-5-methylsulfonylphenyl)ethynyl]phenoxy]acetate
CID 58521827
sodium;2-[2-(2-chloro-4-methylsulfonylphenyl)sulfanyl-4-fluorophenoxy]acetic acid;hydride
CID 67346100
2-(4-cyano-2-propan-2-ylphenoxy)acetic acid
CID 126600902
2-[4-chloro-2-[2-[4-(morpholine-4-carbonyl)-3-propan-2-ylsulfonylphenyl]ethynyl]phenoxy]acetic acid
CID 56595313

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[2-(5-methylsulfonyl-2-propan-2-ylphenyl)ethynyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[2-(5-methylsulfonyl-2-propan-2-ylphenyl)ethynyl]phenoxy]acetic acid (CID 56594650) is 2-[4-chloro-2-[2-(5-methylsulfonyl-2-propan-2-ylphenyl)ethynyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[2-(5-methylsulfonyl-2-propan-2-ylphenyl)ethynyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[2-(5-methylsulfonyl-2-propan-2-ylphenyl)ethynyl]phenoxy]acetic acid is CC(C)c1ccc(S(C)(=O)=O)cc1C#Cc1cc(Cl)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-chloro-2-[2-(5-methylsulfonyl-2-propan-2-ylphenyl)ethynyl]phenoxy]acetic acid?
The InChIKey is JYAOXMZQLSENSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClO5S/c1-13(2)18-8-7-17(27(3,24)25)11-14(18)4-5-15-10-16(21)6-9-19(15)26-12-20(22)23/h6-11,13H,12H2,1-3H3,(H,22,23).
What are the key properties of 2-[4-chloro-2-[2-(5-methylsulfonyl-2-propan-2-ylphenyl)ethynyl]phenoxy]acetic acid?
2-[4-chloro-2-[2-(5-methylsulfonyl-2-propan-2-ylphenyl)ethynyl]phenoxy]acetic acid has a molecular weight of 406.89 g/mol, XLogP of 3.73, 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-methylsulfonyl-2-propan-2-ylphenyl)ethynyl]phenoxy]acetic acid is sourced from PubChem (CID 56594650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).