3-[4-(4-chlorophenyl)sulfonylphenoxy]-2-methylpropanoic acid

C16H15ClO5S — CID 54514935

IUPAC3-[4-(4-chlorophenyl)sulfonylphenoxy]-2-methylpropanoic acid
SMILESCC(COc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1)C(=O)O
InChIInChI=1S/C16H15ClO5S/c1-11(16(18)19)10-22-13-4-8-15(9-5-13)23(20,21)14-6-2-12(17)3-7-14/h2-9,11H,10H2,1H3,(H,18,19)
InChIKeyYLTISJROXVTTKN-UHFFFAOYSA-N
MW354.81 g/mol
LogP3.27
Rot. Bonds6

About 3-[4-(4-chlorophenyl)sulfonylphenoxy]-2-methylpropanoic acid

3-[4-(4-chlorophenyl)sulfonylphenoxy]-2-methylpropanoic acid (PubChem CID 54514935) has the molecular formula C16H15ClO5S and a molecular weight of 354.81 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)sulfonylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-(4-chlorophenyl)sulfonylphenoxy]-2-methylpropanoic acid
PubChem CID54514935
Molecular FormulaC16H15ClO5S
Molecular Weight354.81 g/mol
Exact Mass354.03
IUPAC Name3-[4-(4-chlorophenyl)sulfonylphenoxy]-2-methylpropanoic acid
SMILESCC(COc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1)C(=O)O
InChIInChI=1S/C16H15ClO5S/c1-11(16(18)19)10-22-13-4-8-15(9-5-13)23(20,21)14-6-2-12(17)3-7-14/h2-9,11H,10H2,1H3,(H,18,19)
InChIKeyYLTISJROXVTTKN-UHFFFAOYSA-N
XLogP3.27
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.81
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-(4-chlorophenoxy)-2-methylpropanoic acid
CID 10353214
1-(2-methylpropoxy)-4-[4-(2-methylpropoxy)phenyl]sulfonylbenzene
CID 22131571
(2S)-2-methyl-3-phenoxypropanoic acid
CID 11367349
methyl 3-(4-chlorophenoxy)-2-methylpropanoate
CID 43537622
1-[4-[4-(2-sulfanylpropoxy)phenyl]sulfonylphenoxy]propane-2-thiol
CID 91501978
2-methyl-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid
CID 43537499
3-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoic acid;2-pyridin-2-ylacetic acid
CID 70482764
3-[4-(2-methoxyethyl)phenoxy]-2-methylpropanoic acid
CID 43538057
[1-[4-[4-[2-(3-chloropropanoyloxy)-3-phenoxypropoxy]phenyl]sulfonylphenoxy]-3-phenoxypropan-2-yl] 3-chloropropanoate
CID 89365940
[4-(4-propan-2-yloxyphenyl)sulfonylphenyl] 4-chlorobenzoate
CID 139644161
2-(4-chlorophenoxy)-2-[4-[2-(4-chlorophenoxy)propoxy]phenyl]acetic acid
CID 22761125
(2S)-3-hydroxy-2-[[4-(2-methylpropoxy)phenyl]sulfonylamino]propanoic acid
CID 61143433

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)sulfonylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 3-[4-(4-chlorophenyl)sulfonylphenoxy]-2-methylpropanoic acid (CID 54514935) is 3-[4-(4-chlorophenyl)sulfonylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-(4-chlorophenyl)sulfonylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-(4-chlorophenyl)sulfonylphenoxy]-2-methylpropanoic acid is CC(COc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1)C(=O)O.
What is the InChIKey of 3-[4-(4-chlorophenyl)sulfonylphenoxy]-2-methylpropanoic acid?
The InChIKey is YLTISJROXVTTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO5S/c1-11(16(18)19)10-22-13-4-8-15(9-5-13)23(20,21)14-6-2-12(17)3-7-14/h2-9,11H,10H2,1H3,(H,18,19).
What are the key properties of 3-[4-(4-chlorophenyl)sulfonylphenoxy]-2-methylpropanoic acid?
3-[4-(4-chlorophenyl)sulfonylphenoxy]-2-methylpropanoic acid has a molecular weight of 354.81 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenyl)sulfonylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 54514935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).