(4-methylsulfonylphenyl) benzoate

C14H12O4S — CID 47106978

IUPAC(4-methylsulfonylphenyl) benzoate
SMILESCS(=O)(=O)c1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C14H12O4S/c1-19(16,17)13-9-7-12(8-10-13)18-14(15)11-5-3-2-4-6-11/h2-10H,1H3
InChIKeyFYOKKFDCVPFKIC-UHFFFAOYSA-N
MW276.31 g/mol
LogP2.31
Rot. Bonds3

About (4-methylsulfonylphenyl) benzoate

(4-methylsulfonylphenyl) benzoate (PubChem CID 47106978) has the molecular formula C14H12O4S and a molecular weight of 276.31 g/mol. Its IUPAC name is (4-methylsulfonylphenyl) benzoate.

Molecular Properties

Compound Name(4-methylsulfonylphenyl) benzoate
PubChem CID47106978
Molecular FormulaC14H12O4S
Molecular Weight276.31 g/mol
Exact Mass276.05
IUPAC Name(4-methylsulfonylphenyl) benzoate
SMILESCS(=O)(=O)c1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C14H12O4S/c1-19(16,17)13-9-7-12(8-10-13)18-14(15)11-5-3-2-4-6-11/h2-10H,1H3
InChIKeyFYOKKFDCVPFKIC-UHFFFAOYSA-N
XLogP2.31
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methylsulfonylphenyl) benzoate?
The IUPAC name of (4-methylsulfonylphenyl) benzoate (CID 47106978) is (4-methylsulfonylphenyl) benzoate.
What is the SMILES notation for (4-methylsulfonylphenyl) benzoate?
The canonical SMILES for (4-methylsulfonylphenyl) benzoate is CS(=O)(=O)c1ccc(OC(=O)c2ccccc2)cc1.
What is the InChIKey of (4-methylsulfonylphenyl) benzoate?
The InChIKey is FYOKKFDCVPFKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4S/c1-19(16,17)13-9-7-12(8-10-13)18-14(15)11-5-3-2-4-6-11/h2-10H,1H3.
What are the key properties of (4-methylsulfonylphenyl) benzoate?
(4-methylsulfonylphenyl) benzoate has a molecular weight of 276.31 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfonylphenyl) benzoate is sourced from PubChem (CID 47106978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).