4-methyl-3-(3-methylsulfonylphenoxy)benzoic acid

C15H14O5S — CID 105405826

IUPAC4-methyl-3-(3-methylsulfonylphenoxy)benzoic acid
SMILESCc1ccc(C(=O)O)cc1Oc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C15H14O5S/c1-10-6-7-11(15(16)17)8-14(10)20-12-4-3-5-13(9-12)21(2,18)19/h3-9H,1-2H3,(H,16,17)
InChIKeyZCQQWKCFFBRIDZ-UHFFFAOYSA-N
MW306.34 g/mol
LogP2.89
Rot. Bonds4

About 4-methyl-3-(3-methylsulfonylphenoxy)benzoic acid

4-methyl-3-(3-methylsulfonylphenoxy)benzoic acid (PubChem CID 105405826) has the molecular formula C15H14O5S and a molecular weight of 306.34 g/mol. Its IUPAC name is 4-methyl-3-(3-methylsulfonylphenoxy)benzoic acid.

Molecular Properties

Compound Name4-methyl-3-(3-methylsulfonylphenoxy)benzoic acid
PubChem CID105405826
Molecular FormulaC15H14O5S
Molecular Weight306.34 g/mol
Exact Mass306.06
IUPAC Name4-methyl-3-(3-methylsulfonylphenoxy)benzoic acid
SMILESCc1ccc(C(=O)O)cc1Oc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C15H14O5S/c1-10-6-7-11(15(16)17)8-14(10)20-12-4-3-5-13(9-12)21(2,18)19/h3-9H,1-2H3,(H,16,17)
InChIKeyZCQQWKCFFBRIDZ-UHFFFAOYSA-N
XLogP2.89
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-2-(3-methylsulfonylphenoxy)benzoic acid
CID 43807122
1-[3-fluoro-4-(3-methylsulfonylphenoxy)phenyl]ethanone
CID 43807076
1-[3-chloro-4-(3-methylsulfonylphenoxy)phenyl]ethanone
CID 62907691
3-amino-4-(3-methylsulfonylphenoxy)benzamide
CID 43806841
3-(5-cyano-2-methylphenoxy)benzoic acid
CID 107658929
4-methyl-3-(3-methylpyrazin-2-yl)oxybenzoic acid
CID 83063808
methyl 4-methyl-3-phenoxybenzoate
CID 15210812
4-(2,5-dimethylphenoxy)benzoic acid
CID 22684928
3-amino-4-(4-methylsulfonylphenoxy)benzoic acid
CID 60987365
3-chloro-2-(3-methylsulfonylphenoxy)pyridine-4-carboxylic acid
CID 107063434
3,4-diphenoxybenzoic acid
CID 70590459
4-methyl-3-(4-methylphenyl)sulfonyloxybenzoic acid
CID 45314286

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(3-methylsulfonylphenoxy)benzoic acid?
The IUPAC name of 4-methyl-3-(3-methylsulfonylphenoxy)benzoic acid (CID 105405826) is 4-methyl-3-(3-methylsulfonylphenoxy)benzoic acid.
What is the SMILES notation for 4-methyl-3-(3-methylsulfonylphenoxy)benzoic acid?
The canonical SMILES for 4-methyl-3-(3-methylsulfonylphenoxy)benzoic acid is Cc1ccc(C(=O)O)cc1Oc1cccc(S(C)(=O)=O)c1.
What is the InChIKey of 4-methyl-3-(3-methylsulfonylphenoxy)benzoic acid?
The InChIKey is ZCQQWKCFFBRIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O5S/c1-10-6-7-11(15(16)17)8-14(10)20-12-4-3-5-13(9-12)21(2,18)19/h3-9H,1-2H3,(H,16,17).
What are the key properties of 4-methyl-3-(3-methylsulfonylphenoxy)benzoic acid?
4-methyl-3-(3-methylsulfonylphenoxy)benzoic acid has a molecular weight of 306.34 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(3-methylsulfonylphenoxy)benzoic acid is sourced from PubChem (CID 105405826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).