(3,4-dimethylphenyl) 4-methylsulfonylbenzoate

C16H16O4S — CID 2671374

IUPAC(3,4-dimethylphenyl) 4-methylsulfonylbenzoate
SMILESCc1ccc(OC(=O)c2ccc(S(C)(=O)=O)cc2)cc1C
InChIInChI=1S/C16H16O4S/c1-11-4-7-14(10-12(11)2)20-16(17)13-5-8-15(9-6-13)21(3,18)19/h4-10H,1-3H3
InChIKeyROUIYKAFHHPKPL-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.93
Rot. Bonds3

About (3,4-dimethylphenyl) 4-methylsulfonylbenzoate

(3,4-dimethylphenyl) 4-methylsulfonylbenzoate (PubChem CID 2671374) has the molecular formula C16H16O4S and a molecular weight of 304.37 g/mol. Its IUPAC name is (3,4-dimethylphenyl) 4-methylsulfonylbenzoate.

Molecular Properties

Compound Name(3,4-dimethylphenyl) 4-methylsulfonylbenzoate
PubChem CID2671374
Molecular FormulaC16H16O4S
Molecular Weight304.37 g/mol
Exact Mass304.08
IUPAC Name(3,4-dimethylphenyl) 4-methylsulfonylbenzoate
SMILESCc1ccc(OC(=O)c2ccc(S(C)(=O)=O)cc2)cc1C
InChIInChI=1S/C16H16O4S/c1-11-4-7-14(10-12(11)2)20-16(17)13-5-8-15(9-6-13)21(3,18)19/h4-10H,1-3H3
InChIKeyROUIYKAFHHPKPL-UHFFFAOYSA-N
XLogP2.93
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.93
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

(3,4-dimethylphenyl) 4-methoxybenzoate
CID 4928836
(3-methylphenyl) 4-methylsulfonylbenzoate
CID 26097547
(3,4-dimethylphenyl) 4-chlorobenzoate
CID 723826
(3,4-dimethylphenyl) 4-chlorobenzoate;methane
CID 159732966
(4-bromophenyl) 4-methylsulfonylbenzoate
CID 26096451
(3,4-dimethylphenyl) 4-(trifluoromethyl)benzoate
CID 91726333
(3,4-dimethylphenyl) 4-acetamidobenzoate
CID 4010192
bis(3,4-dimethylphenyl) benzene-1,3-dicarboxylate
CID 3126003
(3,4-dimethylphenyl) 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2683510
(3,4-dimethylphenyl) 3,4-dimethoxybenzoate
CID 723808
(3,4-dimethylphenyl) 4-butylbenzoate
CID 91723742
2-(3,4-dimethylphenoxy)carbonyl-4,5-dimethylbenzenesulfonic acid
CID 170012568

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl) 4-methylsulfonylbenzoate?
The IUPAC name of (3,4-dimethylphenyl) 4-methylsulfonylbenzoate (CID 2671374) is (3,4-dimethylphenyl) 4-methylsulfonylbenzoate.
What is the SMILES notation for (3,4-dimethylphenyl) 4-methylsulfonylbenzoate?
The canonical SMILES for (3,4-dimethylphenyl) 4-methylsulfonylbenzoate is Cc1ccc(OC(=O)c2ccc(S(C)(=O)=O)cc2)cc1C.
What is the InChIKey of (3,4-dimethylphenyl) 4-methylsulfonylbenzoate?
The InChIKey is ROUIYKAFHHPKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4S/c1-11-4-7-14(10-12(11)2)20-16(17)13-5-8-15(9-6-13)21(3,18)19/h4-10H,1-3H3.
What are the key properties of (3,4-dimethylphenyl) 4-methylsulfonylbenzoate?
(3,4-dimethylphenyl) 4-methylsulfonylbenzoate has a molecular weight of 304.37 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl) 4-methylsulfonylbenzoate is sourced from PubChem (CID 2671374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).