2-[2-[(2-chloro-4-ethylsulfonylphenyl)methyl]-4-fluorophenoxy]-2-methylpropanoic acid

C19H20ClFO5S — CID 58516144

IUPAC2-[2-[(2-chloro-4-ethylsulfonylphenyl)methyl]-4-fluorophenoxy]-2-methylpropanoic acid
SMILESCCS(=O)(=O)c1ccc(Cc2cc(F)ccc2OC(C)(C)C(=O)O)c(Cl)c1
InChIInChI=1S/C19H20ClFO5S/c1-4-27(24,25)15-7-5-12(16(20)11-15)9-13-10-14(21)6-8-17(13)26-19(2,3)18(22)23/h5-8,10-11H,4,9H2,1-3H3,(H,22,23)
InChIKeyCUNFMVFEUQIBIE-UHFFFAOYSA-N
MW414.88 g/mol
LogP4.11
Rot. Bonds7

About 2-[2-[(2-chloro-4-ethylsulfonylphenyl)methyl]-4-fluorophenoxy]-2-methylpropanoic acid

2-[2-[(2-chloro-4-ethylsulfonylphenyl)methyl]-4-fluorophenoxy]-2-methylpropanoic acid (PubChem CID 58516144) has the molecular formula C19H20ClFO5S and a molecular weight of 414.88 g/mol. Its IUPAC name is 2-[2-[(2-chloro-4-ethylsulfonylphenyl)methyl]-4-fluorophenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-[(2-chloro-4-ethylsulfonylphenyl)methyl]-4-fluorophenoxy]-2-methylpropanoic acid
PubChem CID58516144
Molecular FormulaC19H20ClFO5S
Molecular Weight414.88 g/mol
Exact Mass414.07
IUPAC Name2-[2-[(2-chloro-4-ethylsulfonylphenyl)methyl]-4-fluorophenoxy]-2-methylpropanoic acid
SMILESCCS(=O)(=O)c1ccc(Cc2cc(F)ccc2OC(C)(C)C(=O)O)c(Cl)c1
InChIInChI=1S/C19H20ClFO5S/c1-4-27(24,25)15-7-5-12(16(20)11-15)9-13-10-14(21)6-8-17(13)26-19(2,3)18(22)23/h5-8,10-11H,4,9H2,1-3H3,(H,22,23)
InChIKeyCUNFMVFEUQIBIE-UHFFFAOYSA-N
XLogP4.11
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.88
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-Chloro-2-((2-fluoro-5-(propylsulfonyl)phenyl)ethynyl)phenoxy)acetic acid
CID 56589600
2-(2''-Chloro-4''-(ethylsulfonyl)-5-(trifluoromethyl)biphenyl-2-yloxy)acetic acid
CID 54583733
2-[2-(2-Chloro-4-methylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 54581776
2-(2'',5-Dichloro-4''-(methylsulfonyl)biphenyl-2-yloxy)acetic acid
CID 54586637
(2R)-2-[2-(2-chloro-4-ethylsulfonylphenyl)-4-(trifluoromethyl)phenoxy]propanoic acid
CID 54586638
3-(4-Chloro-phenoxy)-4-(4-methanesulfonyl-phenyl)-5,5-dimethyl-5H-furan-2-one
CID 10363144
2-(5-Chloro-4''-(ethylsulfonyl)-2''-(trifluoromethyl)biphenyl-2-yloxy)acetic acid
CID 11189402
{[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-(2-fluoro-5-propan-2-ylsulfonylphenyl)ethynyl]phenoxy]acetic acid
CID 46865974
2-(5-Chloro-4''-(ethylsulfonyl)-2''-fluorobiphenyl-2-yloxy)acetic acid
CID 54585642
[[2',5-Dichloro-4'-(ethylsulfonyl)[1,1'-biphenyl]-2-yl]oxy]-acetic acid
CID 54587659

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-chloro-4-ethylsulfonylphenyl)methyl]-4-fluorophenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[2-[(2-chloro-4-ethylsulfonylphenyl)methyl]-4-fluorophenoxy]-2-methylpropanoic acid (CID 58516144) is 2-[2-[(2-chloro-4-ethylsulfonylphenyl)methyl]-4-fluorophenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-[(2-chloro-4-ethylsulfonylphenyl)methyl]-4-fluorophenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[2-[(2-chloro-4-ethylsulfonylphenyl)methyl]-4-fluorophenoxy]-2-methylpropanoic acid is CCS(=O)(=O)c1ccc(Cc2cc(F)ccc2OC(C)(C)C(=O)O)c(Cl)c1.
What is the InChIKey of 2-[2-[(2-chloro-4-ethylsulfonylphenyl)methyl]-4-fluorophenoxy]-2-methylpropanoic acid?
The InChIKey is CUNFMVFEUQIBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFO5S/c1-4-27(24,25)15-7-5-12(16(20)11-15)9-13-10-14(21)6-8-17(13)26-19(2,3)18(22)23/h5-8,10-11H,4,9H2,1-3H3,(H,22,23).
What are the key properties of 2-[2-[(2-chloro-4-ethylsulfonylphenyl)methyl]-4-fluorophenoxy]-2-methylpropanoic acid?
2-[2-[(2-chloro-4-ethylsulfonylphenyl)methyl]-4-fluorophenoxy]-2-methylpropanoic acid has a molecular weight of 414.88 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-chloro-4-ethylsulfonylphenyl)methyl]-4-fluorophenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 58516144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).