[3-(4-methylphenyl)sulfonyloxy-2-phenylpropyl] 4-methylbenzenesulfonate

C23H24O6S2 — CID 14270649

IUPAC[3-(4-methylphenyl)sulfonyloxy-2-phenylpropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(COS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1
InChIInChI=1S/C23H24O6S2/c1-18-8-12-22(13-9-18)30(24,25)28-16-21(20-6-4-3-5-7-20)17-29-31(26,27)23-14-10-19(2)11-15-23/h3-15,21H,16-17H2,1-2H3
InChIKeyVVLGBKXESKEQSV-UHFFFAOYSA-N
MW460.57 g/mol
LogP4.20
Rot. Bonds9

About [3-(4-methylphenyl)sulfonyloxy-2-phenylpropyl] 4-methylbenzenesulfonate

[3-(4-methylphenyl)sulfonyloxy-2-phenylpropyl] 4-methylbenzenesulfonate (PubChem CID 14270649) has the molecular formula C23H24O6S2 and a molecular weight of 460.57 g/mol. Its IUPAC name is [3-(4-methylphenyl)sulfonyloxy-2-phenylpropyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[3-(4-methylphenyl)sulfonyloxy-2-phenylpropyl] 4-methylbenzenesulfonate
PubChem CID14270649
Molecular FormulaC23H24O6S2
Molecular Weight460.57 g/mol
Exact Mass460.10
IUPAC Name[3-(4-methylphenyl)sulfonyloxy-2-phenylpropyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(COS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1
InChIInChI=1S/C23H24O6S2/c1-18-8-12-22(13-9-18)30(24,25)28-16-21(20-6-4-3-5-7-20)17-29-31(26,27)23-14-10-19(2)11-15-23/h3-15,21H,16-17H2,1-2H3
InChIKeyVVLGBKXESKEQSV-UHFFFAOYSA-N
XLogP4.20
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-(4-methylphenyl)sulfonyloxy-2-phenylpropyl] 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-(4-methylphenyl)sulfonyloxy-2-phenylpropyl] 4-methylbenzenesulfonate?
The IUPAC name of [3-(4-methylphenyl)sulfonyloxy-2-phenylpropyl] 4-methylbenzenesulfonate (CID 14270649) is [3-(4-methylphenyl)sulfonyloxy-2-phenylpropyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [3-(4-methylphenyl)sulfonyloxy-2-phenylpropyl] 4-methylbenzenesulfonate?
The canonical SMILES for [3-(4-methylphenyl)sulfonyloxy-2-phenylpropyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(COS(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1.
What is the InChIKey of [3-(4-methylphenyl)sulfonyloxy-2-phenylpropyl] 4-methylbenzenesulfonate?
The InChIKey is VVLGBKXESKEQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O6S2/c1-18-8-12-22(13-9-18)30(24,25)28-16-21(20-6-4-3-5-7-20)17-29-31(26,27)23-14-10-19(2)11-15-23/h3-15,21H,16-17H2,1-2H3.
What are the key properties of [3-(4-methylphenyl)sulfonyloxy-2-phenylpropyl] 4-methylbenzenesulfonate?
[3-(4-methylphenyl)sulfonyloxy-2-phenylpropyl] 4-methylbenzenesulfonate has a molecular weight of 460.57 g/mol, XLogP of 4.20, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylphenyl)sulfonyloxy-2-phenylpropyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 14270649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).