(4-methoxyphenyl)methyl 4-methylbenzenesulfonate

C15H16O4S — CID 14564355

IUPAC(4-methoxyphenyl)methyl 4-methylbenzenesulfonate
SMILESCOc1ccc(COS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C15H16O4S/c1-12-3-9-15(10-4-12)20(16,17)19-11-13-5-7-14(18-2)8-6-13/h3-10H,11H2,1-2H3
InChIKeySQFYVRPTXWDXKK-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.91
Rot. Bonds5

About (4-methoxyphenyl)methyl 4-methylbenzenesulfonate

(4-methoxyphenyl)methyl 4-methylbenzenesulfonate (PubChem CID 14564355) has the molecular formula C15H16O4S and a molecular weight of 292.36 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 4-methylbenzenesulfonate
PubChem CID14564355
Molecular FormulaC15H16O4S
Molecular Weight292.36 g/mol
Exact Mass292.08
IUPAC Name(4-methoxyphenyl)methyl 4-methylbenzenesulfonate
SMILESCOc1ccc(COS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C15H16O4S/c1-12-3-9-15(10-4-12)20(16,17)19-11-13-5-7-14(18-2)8-6-13/h3-10H,11H2,1-2H3
InChIKeySQFYVRPTXWDXKK-UHFFFAOYSA-N
XLogP2.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (4-methoxyphenyl)methyl 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (4-methoxyphenyl)methyl 4-methylbenzenesulfonate (CID 14564355) is (4-methoxyphenyl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (4-methoxyphenyl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (4-methoxyphenyl)methyl 4-methylbenzenesulfonate is COc1ccc(COS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl 4-methylbenzenesulfonate?
The InChIKey is SQFYVRPTXWDXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4S/c1-12-3-9-15(10-4-12)20(16,17)19-11-13-5-7-14(18-2)8-6-13/h3-10H,11H2,1-2H3.
What are the key properties of (4-methoxyphenyl)methyl 4-methylbenzenesulfonate?
(4-methoxyphenyl)methyl 4-methylbenzenesulfonate has a molecular weight of 292.36 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 14564355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).