4-[[2-(2-ethylphenyl)-6-methylsulfonylphenoxy]methyl]-2-methylbenzoic acid

C24H24O5S — CID 67799416

IUPAC4-[[2-(2-ethylphenyl)-6-methylsulfonylphenoxy]methyl]-2-methylbenzoic acid
SMILESCCc1ccccc1-c1cccc(S(C)(=O)=O)c1OCc1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C24H24O5S/c1-4-18-8-5-6-9-20(18)21-10-7-11-22(30(3,27)28)23(21)29-15-17-12-13-19(24(25)26)16(2)14-17/h5-14H,4,15H2,1-3H3,(H,25,26)
InChIKeyAJTOKEJJGZIDKB-UHFFFAOYSA-N
MW424.52 g/mol
LogP4.91
Rot. Bonds7

About 4-[[2-(2-ethylphenyl)-6-methylsulfonylphenoxy]methyl]-2-methylbenzoic acid

4-[[2-(2-ethylphenyl)-6-methylsulfonylphenoxy]methyl]-2-methylbenzoic acid (PubChem CID 67799416) has the molecular formula C24H24O5S and a molecular weight of 424.52 g/mol. Its IUPAC name is 4-[[2-(2-ethylphenyl)-6-methylsulfonylphenoxy]methyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[[2-(2-ethylphenyl)-6-methylsulfonylphenoxy]methyl]-2-methylbenzoic acid
PubChem CID67799416
Molecular FormulaC24H24O5S
Molecular Weight424.52 g/mol
Exact Mass424.13
IUPAC Name4-[[2-(2-ethylphenyl)-6-methylsulfonylphenoxy]methyl]-2-methylbenzoic acid
SMILESCCc1ccccc1-c1cccc(S(C)(=O)=O)c1OCc1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C24H24O5S/c1-4-18-8-5-6-9-20(18)21-10-7-11-22(30(3,27)28)23(21)29-15-17-12-13-19(24(25)26)16(2)14-17/h5-14H,4,15H2,1-3H3,(H,25,26)
InChIKeyAJTOKEJJGZIDKB-UHFFFAOYSA-N
XLogP4.91
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[2-(2-ethylphenyl)-6-methylsulfonylphenoxy]methyl]-2-methylbenzoic 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

4-[[4-cyano-2-(2-ethylphenyl)phenoxy]methyl]-2-methylbenzoic acid
CID 67576820
2-methyl-4-[2-[2-(2-phenylethyl)phenyl]ethyl]benzoic acid
CID 22675489
4-[(4-fluorophenoxy)methyl]-2-methylbenzoic acid
CID 117220532
2-methyl-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid
CID 22616018
2-methyl-4-(2-phenylethyl)benzoic acid
CID 71133874
3-[(3,4-dimethylphenyl)methoxy]-2-methylbenzoic acid
CID 82826882
2-ethyl-4-(2-phenylmethoxyphenyl)benzoic acid
CID 155988744
2-[(3,5-dimethylphenyl)methoxy]-3-methylbenzoic acid
CID 60911444
2-ethyl-5-methylsulfonyl-4-phenoxybenzoic acid
CID 21463749
2-ethyl-4-hydroxybenzoic acid;4-hydroxy-2-methylbenzoic acid
CID 70039080
4-[[2-[2-[(4-bromophenyl)methoxy]phenyl]ethylamino]methyl]-2-methylbenzoic acid
CID 68781095
3,5-dichloro-2-[(3,4-dimethylphenyl)methoxy]benzoic acid
CID 63529202

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-ethylphenyl)-6-methylsulfonylphenoxy]methyl]-2-methylbenzoic acid?
The IUPAC name of 4-[[2-(2-ethylphenyl)-6-methylsulfonylphenoxy]methyl]-2-methylbenzoic acid (CID 67799416) is 4-[[2-(2-ethylphenyl)-6-methylsulfonylphenoxy]methyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[[2-(2-ethylphenyl)-6-methylsulfonylphenoxy]methyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[[2-(2-ethylphenyl)-6-methylsulfonylphenoxy]methyl]-2-methylbenzoic acid is CCc1ccccc1-c1cccc(S(C)(=O)=O)c1OCc1ccc(C(=O)O)c(C)c1.
What is the InChIKey of 4-[[2-(2-ethylphenyl)-6-methylsulfonylphenoxy]methyl]-2-methylbenzoic acid?
The InChIKey is AJTOKEJJGZIDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O5S/c1-4-18-8-5-6-9-20(18)21-10-7-11-22(30(3,27)28)23(21)29-15-17-12-13-19(24(25)26)16(2)14-17/h5-14H,4,15H2,1-3H3,(H,25,26).
What are the key properties of 4-[[2-(2-ethylphenyl)-6-methylsulfonylphenoxy]methyl]-2-methylbenzoic acid?
4-[[2-(2-ethylphenyl)-6-methylsulfonylphenoxy]methyl]-2-methylbenzoic acid has a molecular weight of 424.52 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-ethylphenyl)-6-methylsulfonylphenoxy]methyl]-2-methylbenzoic acid is sourced from PubChem (CID 67799416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).