dibenzyl 2,4-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]pentanedioate

C29H32O6S — CID 134530933

IUPACdibenzyl 2,4-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]pentanedioate
SMILESCc1ccc(S(=O)(=O)CC(C)(CC(C)C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C29H32O6S/c1-22-14-16-26(17-15-22)36(32,33)21-29(3,28(31)35-20-25-12-8-5-9-13-25)18-23(2)27(30)34-19-24-10-6-4-7-11-24/h4-17,23H,18-21H2,1-3H3
InChIKeyOAVYZLFIULXYOR-UHFFFAOYSA-N
MW508.64 g/mol
LogP5.29
Rot. Bonds11

About dibenzyl 2,4-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]pentanedioate

dibenzyl 2,4-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]pentanedioate (PubChem CID 134530933) has the molecular formula C29H32O6S and a molecular weight of 508.64 g/mol. Its IUPAC name is dibenzyl 2,4-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]pentanedioate.

Molecular Properties

Compound Namedibenzyl 2,4-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]pentanedioate
PubChem CID134530933
Molecular FormulaC29H32O6S
Molecular Weight508.64 g/mol
Exact Mass508.19
IUPAC Namedibenzyl 2,4-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]pentanedioate
SMILESCc1ccc(S(=O)(=O)CC(C)(CC(C)C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C29H32O6S/c1-22-14-16-26(17-15-22)36(32,33)21-29(3,28(31)35-20-25-12-8-5-9-13-25)18-23(2)27(30)34-19-24-10-6-4-7-11-24/h4-17,23H,18-21H2,1-3H3
InChIKeyOAVYZLFIULXYOR-UHFFFAOYSA-N
XLogP5.29
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.64
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze dibenzyl 2,4-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]pentanedioate 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 dibenzyl 2,4-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]pentanedioate?
The IUPAC name of dibenzyl 2,4-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]pentanedioate (CID 134530933) is dibenzyl 2,4-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]pentanedioate.
What is the SMILES notation for dibenzyl 2,4-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]pentanedioate?
The canonical SMILES for dibenzyl 2,4-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]pentanedioate is Cc1ccc(S(=O)(=O)CC(C)(CC(C)C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of dibenzyl 2,4-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]pentanedioate?
The InChIKey is OAVYZLFIULXYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32O6S/c1-22-14-16-26(17-15-22)36(32,33)21-29(3,28(31)35-20-25-12-8-5-9-13-25)18-23(2)27(30)34-19-24-10-6-4-7-11-24/h4-17,23H,18-21H2,1-3H3.
What are the key properties of dibenzyl 2,4-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]pentanedioate?
dibenzyl 2,4-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]pentanedioate has a molecular weight of 508.64 g/mol, XLogP of 5.29, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2,4-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]pentanedioate is sourced from PubChem (CID 134530933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).