[4-(4-methoxyphenyl)phenyl] 4-methylbenzenesulfonate

C20H18O4S — CID 11210425

IUPAC[4-(4-methoxyphenyl)phenyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(-c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C20H18O4S/c1-15-3-13-20(14-4-15)25(21,22)24-19-11-7-17(8-12-19)16-5-9-18(23-2)10-6-16/h3-14H,1-2H3
InChIKeyFWRCKUFXEMEBET-UHFFFAOYSA-N
MW354.43 g/mol
LogP4.44
Rot. Bonds5

About [4-(4-methoxyphenyl)phenyl] 4-methylbenzenesulfonate

[4-(4-methoxyphenyl)phenyl] 4-methylbenzenesulfonate (PubChem CID 11210425) has the molecular formula C20H18O4S and a molecular weight of 354.43 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-(4-methoxyphenyl)phenyl] 4-methylbenzenesulfonate
PubChem CID11210425
Molecular FormulaC20H18O4S
Molecular Weight354.43 g/mol
Exact Mass354.09
IUPAC Name[4-(4-methoxyphenyl)phenyl] 4-methylbenzenesulfonate
SMILESCOc1ccc(-c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C20H18O4S/c1-15-3-13-20(14-4-15)25(21,22)24-19-11-7-17(8-12-19)16-5-9-18(23-2)10-6-16/h3-14H,1-2H3
InChIKeyFWRCKUFXEMEBET-UHFFFAOYSA-N
XLogP4.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-(4-methoxyphenyl)phenyl] 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-(4-methoxyphenyl)phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [4-(4-methoxyphenyl)phenyl] 4-methylbenzenesulfonate (CID 11210425) is [4-(4-methoxyphenyl)phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-(4-methoxyphenyl)phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-(4-methoxyphenyl)phenyl] 4-methylbenzenesulfonate is COc1ccc(-c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)cc1.
What is the InChIKey of [4-(4-methoxyphenyl)phenyl] 4-methylbenzenesulfonate?
The InChIKey is FWRCKUFXEMEBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O4S/c1-15-3-13-20(14-4-15)25(21,22)24-19-11-7-17(8-12-19)16-5-9-18(23-2)10-6-16/h3-14H,1-2H3.
What are the key properties of [4-(4-methoxyphenyl)phenyl] 4-methylbenzenesulfonate?
[4-(4-methoxyphenyl)phenyl] 4-methylbenzenesulfonate has a molecular weight of 354.43 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyphenyl)phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 11210425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).