[2-methyl-3-(4-methylphenyl)sulfonyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]propyl] 4-methylbenzenesulfonate

C26H30O9S3 — CID 562865

IUPAC[2-methyl-3-(4-methylphenyl)sulfonyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]propyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(C)(COS(=O)(=O)c2ccc(C)cc2)COS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H30O9S3/c1-20-5-11-23(12-6-20)36(27,28)33-17-26(4,18-34-37(29,30)24-13-7-21(2)8-14-24)19-35-38(31,32)25-15-9-22(3)10-16-25/h5-16H,17-19H2,1-4H3
InChIKeyOISZLYCPHKTMGI-UHFFFAOYSA-N
MW582.72 g/mol
LogP4.13
Rot. Bonds12

About [2-methyl-3-(4-methylphenyl)sulfonyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]propyl] 4-methylbenzenesulfonate

[2-methyl-3-(4-methylphenyl)sulfonyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]propyl] 4-methylbenzenesulfonate (PubChem CID 562865) has the molecular formula C26H30O9S3 and a molecular weight of 582.72 g/mol. Its IUPAC name is [2-methyl-3-(4-methylphenyl)sulfonyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]propyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-methyl-3-(4-methylphenyl)sulfonyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]propyl] 4-methylbenzenesulfonate
PubChem CID562865
Molecular FormulaC26H30O9S3
Molecular Weight582.72 g/mol
Exact Mass582.11
IUPAC Name[2-methyl-3-(4-methylphenyl)sulfonyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]propyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(C)(COS(=O)(=O)c2ccc(C)cc2)COS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H30O9S3/c1-20-5-11-23(12-6-20)36(27,28)33-17-26(4,18-34-37(29,30)24-13-7-21(2)8-14-24)19-35-38(31,32)25-15-9-22(3)10-16-25/h5-16H,17-19H2,1-4H3
InChIKeyOISZLYCPHKTMGI-UHFFFAOYSA-N
XLogP4.13
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.72
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [2-methyl-3-(4-methylphenyl)sulfonyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]propyl] 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 [2-methyl-3-(4-methylphenyl)sulfonyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]propyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-methyl-3-(4-methylphenyl)sulfonyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]propyl] 4-methylbenzenesulfonate (CID 562865) is [2-methyl-3-(4-methylphenyl)sulfonyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]propyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-methyl-3-(4-methylphenyl)sulfonyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]propyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-methyl-3-(4-methylphenyl)sulfonyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]propyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(C)(COS(=O)(=O)c2ccc(C)cc2)COS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [2-methyl-3-(4-methylphenyl)sulfonyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]propyl] 4-methylbenzenesulfonate?
The InChIKey is OISZLYCPHKTMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O9S3/c1-20-5-11-23(12-6-20)36(27,28)33-17-26(4,18-34-37(29,30)24-13-7-21(2)8-14-24)19-35-38(31,32)25-15-9-22(3)10-16-25/h5-16H,17-19H2,1-4H3.
What are the key properties of [2-methyl-3-(4-methylphenyl)sulfonyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]propyl] 4-methylbenzenesulfonate?
[2-methyl-3-(4-methylphenyl)sulfonyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]propyl] 4-methylbenzenesulfonate has a molecular weight of 582.72 g/mol, XLogP of 4.13, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-(4-methylphenyl)sulfonyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]propyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 562865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).