3,3-diphenylpropyl 4-methylbenzenesulfonate

C22H22O3S — CID 22225869

IUPAC3,3-diphenylpropyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H22O3S/c1-18-12-14-21(15-13-18)26(23,24)25-17-16-22(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15,22H,16-17H2,1H3
InChIKeyNENUCJVGUPDXPC-UHFFFAOYSA-N
MW366.48 g/mol
LogP4.92
Rot. Bonds7

About 3,3-diphenylpropyl 4-methylbenzenesulfonate

3,3-diphenylpropyl 4-methylbenzenesulfonate (PubChem CID 22225869) has the molecular formula C22H22O3S and a molecular weight of 366.48 g/mol. Its IUPAC name is 3,3-diphenylpropyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3,3-diphenylpropyl 4-methylbenzenesulfonate
PubChem CID22225869
Molecular FormulaC22H22O3S
Molecular Weight366.48 g/mol
Exact Mass366.13
IUPAC Name3,3-diphenylpropyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H22O3S/c1-18-12-14-21(15-13-18)26(23,24)25-17-16-22(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15,22H,16-17H2,1H3
InChIKeyNENUCJVGUPDXPC-UHFFFAOYSA-N
XLogP4.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,3-diphenylpropyl 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 3,3-diphenylpropyl 4-methylbenzenesulfonate?
The IUPAC name of 3,3-diphenylpropyl 4-methylbenzenesulfonate (CID 22225869) is 3,3-diphenylpropyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3,3-diphenylpropyl 4-methylbenzenesulfonate?
The canonical SMILES for 3,3-diphenylpropyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCC(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3,3-diphenylpropyl 4-methylbenzenesulfonate?
The InChIKey is NENUCJVGUPDXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O3S/c1-18-12-14-21(15-13-18)26(23,24)25-17-16-22(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15,22H,16-17H2,1H3.
What are the key properties of 3,3-diphenylpropyl 4-methylbenzenesulfonate?
3,3-diphenylpropyl 4-methylbenzenesulfonate has a molecular weight of 366.48 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diphenylpropyl 4-methylbenzenesulfonate is sourced from PubChem (CID 22225869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).