(3-methylphenyl) 4-methylsulfonylbenzoate

C15H14O4S — CID 26097547

IUPAC(3-methylphenyl) 4-methylsulfonylbenzoate
SMILESCc1cccc(OC(=O)c2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C15H14O4S/c1-11-4-3-5-13(10-11)19-15(16)12-6-8-14(9-7-12)20(2,17)18/h3-10H,1-2H3
InChIKeyQAMZJYRTJWHPAN-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.62
Rot. Bonds3

About (3-methylphenyl) 4-methylsulfonylbenzoate

(3-methylphenyl) 4-methylsulfonylbenzoate (PubChem CID 26097547) has the molecular formula C15H14O4S and a molecular weight of 290.34 g/mol. Its IUPAC name is (3-methylphenyl) 4-methylsulfonylbenzoate.

Molecular Properties

Compound Name(3-methylphenyl) 4-methylsulfonylbenzoate
PubChem CID26097547
Molecular FormulaC15H14O4S
Molecular Weight290.34 g/mol
Exact Mass290.06
IUPAC Name(3-methylphenyl) 4-methylsulfonylbenzoate
SMILESCc1cccc(OC(=O)c2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C15H14O4S/c1-11-4-3-5-13(10-11)19-15(16)12-6-8-14(9-7-12)20(2,17)18/h3-10H,1-2H3
InChIKeyQAMZJYRTJWHPAN-UHFFFAOYSA-N
XLogP2.62
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3-methylphenyl) 4-(propan-2-ylsulfamoyl)benzoate
CID 18134771
(3,4-dimethylphenyl) 4-methylsulfonylbenzoate
CID 2671374
(3-methylphenyl) 4-(2-phenoxyethoxy)benzoate
CID 23011970
(3-methylphenyl)-(4-methylsulfonylphenyl)methanone
CID 21262973
(3-methylphenyl) 4-(2-methoxyethoxy)benzoate
CID 17178146
(3-methylphenyl) 4-butoxybenzoate
CID 23011521
(4-bromophenyl) 4-methylsulfonylbenzoate
CID 26096451
(3-methylphenyl) 3-bromo-4-methylbenzoate
CID 23011064
bis(3-methoxyphenyl) benzene-1,4-dicarboxylate
CID 91738938
(3-bromophenyl) 4-(dimethylsulfamoyl)benzoate
CID 8017741
(3-acetylphenyl) 4-[(3-methylphenoxy)methyl]benzoate
CID 126187584
(3-methylphenyl) 3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 16548581

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl) 4-methylsulfonylbenzoate?
The IUPAC name of (3-methylphenyl) 4-methylsulfonylbenzoate (CID 26097547) is (3-methylphenyl) 4-methylsulfonylbenzoate.
What is the SMILES notation for (3-methylphenyl) 4-methylsulfonylbenzoate?
The canonical SMILES for (3-methylphenyl) 4-methylsulfonylbenzoate is Cc1cccc(OC(=O)c2ccc(S(C)(=O)=O)cc2)c1.
What is the InChIKey of (3-methylphenyl) 4-methylsulfonylbenzoate?
The InChIKey is QAMZJYRTJWHPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O4S/c1-11-4-3-5-13(10-11)19-15(16)12-6-8-14(9-7-12)20(2,17)18/h3-10H,1-2H3.
What are the key properties of (3-methylphenyl) 4-methylsulfonylbenzoate?
(3-methylphenyl) 4-methylsulfonylbenzoate has a molecular weight of 290.34 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl) 4-methylsulfonylbenzoate is sourced from PubChem (CID 26097547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).