4-methyl-2-(2-phenylmethoxyphenyl)-3-(3-phenylpropyl)benzenesulfonate

C29H27O4S- — CID 131718834

IUPAC4-methyl-2-(2-phenylmethoxyphenyl)-3-(3-phenylpropyl)benzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])c(-c2ccccc2OCc2ccccc2)c1CCCc1ccccc1
InChIInChI=1S/C29H28O4S/c1-22-19-20-28(34(30,31)32)29(25(22)17-10-15-23-11-4-2-5-12-23)26-16-8-9-18-27(26)33-21-24-13-6-3-7-14-24/h2-9,11-14,16,18-20H,10,15,17,21H2,1H3,(H,30,31,32)/p-1
InChIKeyRUCVPZGSTILTBV-UHFFFAOYSA-M
MW471.60 g/mol
LogP6.32
Rot. Bonds9

About 4-methyl-2-(2-phenylmethoxyphenyl)-3-(3-phenylpropyl)benzenesulfonate

4-methyl-2-(2-phenylmethoxyphenyl)-3-(3-phenylpropyl)benzenesulfonate (PubChem CID 131718834) has the molecular formula C29H27O4S- and a molecular weight of 471.60 g/mol. Its IUPAC name is 4-methyl-2-(2-phenylmethoxyphenyl)-3-(3-phenylpropyl)benzenesulfonate.

Molecular Properties

Compound Name4-methyl-2-(2-phenylmethoxyphenyl)-3-(3-phenylpropyl)benzenesulfonate
PubChem CID131718834
Molecular FormulaC29H27O4S-
Molecular Weight471.60 g/mol
Exact Mass471.16
IUPAC Name4-methyl-2-(2-phenylmethoxyphenyl)-3-(3-phenylpropyl)benzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])c(-c2ccccc2OCc2ccccc2)c1CCCc1ccccc1
InChIInChI=1S/C29H28O4S/c1-22-19-20-28(34(30,31)32)29(25(22)17-10-15-23-11-4-2-5-12-23)26-16-8-9-18-27(26)33-21-24-13-6-3-7-14-24/h2-9,11-14,16,18-20H,10,15,17,21H2,1H3,(H,30,31,32)/p-1
InChIKeyRUCVPZGSTILTBV-UHFFFAOYSA-M
XLogP6.32
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-methyl-2-(2-phenylmethoxyphenyl)-3-(3-phenylpropyl)benzenesulfonate 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-methyl-2-(2-phenylmethoxyphenyl)-3-(3-phenylpropyl)benzenesulfonate?
The IUPAC name of 4-methyl-2-(2-phenylmethoxyphenyl)-3-(3-phenylpropyl)benzenesulfonate (CID 131718834) is 4-methyl-2-(2-phenylmethoxyphenyl)-3-(3-phenylpropyl)benzenesulfonate.
What is the SMILES notation for 4-methyl-2-(2-phenylmethoxyphenyl)-3-(3-phenylpropyl)benzenesulfonate?
The canonical SMILES for 4-methyl-2-(2-phenylmethoxyphenyl)-3-(3-phenylpropyl)benzenesulfonate is Cc1ccc(S(=O)(=O)[O-])c(-c2ccccc2OCc2ccccc2)c1CCCc1ccccc1.
What is the InChIKey of 4-methyl-2-(2-phenylmethoxyphenyl)-3-(3-phenylpropyl)benzenesulfonate?
The InChIKey is RUCVPZGSTILTBV-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H28O4S/c1-22-19-20-28(34(30,31)32)29(25(22)17-10-15-23-11-4-2-5-12-23)26-16-8-9-18-27(26)33-21-24-13-6-3-7-14-24/h2-9,11-14,16,18-20H,10,15,17,21H2,1H3,(H,30,31,32)/p-1.
What are the key properties of 4-methyl-2-(2-phenylmethoxyphenyl)-3-(3-phenylpropyl)benzenesulfonate?
4-methyl-2-(2-phenylmethoxyphenyl)-3-(3-phenylpropyl)benzenesulfonate has a molecular weight of 471.60 g/mol, XLogP of 6.32, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2-phenylmethoxyphenyl)-3-(3-phenylpropyl)benzenesulfonate is sourced from PubChem (CID 131718834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).