[6-tert-butyl-2-(3-tert-butyl-2-hydroxy-5,6-dimethylphenyl)-3,4-dimethylphenyl] benzenesulfonate

C30H38O4S — CID 139076861

IUPAC[6-tert-butyl-2-(3-tert-butyl-2-hydroxy-5,6-dimethylphenyl)-3,4-dimethylphenyl] benzenesulfonate
SMILESCc1cc(C(C)(C)C)c(O)c(-c2c(C)c(C)cc(C(C)(C)C)c2OS(=O)(=O)c2ccccc2)c1C
InChIInChI=1S/C30H38O4S/c1-18-16-23(29(5,6)7)27(31)25(20(18)3)26-21(4)19(2)17-24(30(8,9)10)28(26)34-35(32,33)22-14-12-11-13-15-22/h11-17,31H,1-10H3
InChIKeyAAJOGBUKENHMNR-UHFFFAOYSA-N
MW494.70 g/mol
LogP7.66
Rot. Bonds4

About [6-tert-butyl-2-(3-tert-butyl-2-hydroxy-5,6-dimethylphenyl)-3,4-dimethylphenyl] benzenesulfonate

[6-tert-butyl-2-(3-tert-butyl-2-hydroxy-5,6-dimethylphenyl)-3,4-dimethylphenyl] benzenesulfonate (PubChem CID 139076861) has the molecular formula C30H38O4S and a molecular weight of 494.70 g/mol. Its IUPAC name is [6-tert-butyl-2-(3-tert-butyl-2-hydroxy-5,6-dimethylphenyl)-3,4-dimethylphenyl] benzenesulfonate.

Molecular Properties

Compound Name[6-tert-butyl-2-(3-tert-butyl-2-hydroxy-5,6-dimethylphenyl)-3,4-dimethylphenyl] benzenesulfonate
PubChem CID139076861
Molecular FormulaC30H38O4S
Molecular Weight494.70 g/mol
Exact Mass494.25
IUPAC Name[6-tert-butyl-2-(3-tert-butyl-2-hydroxy-5,6-dimethylphenyl)-3,4-dimethylphenyl] benzenesulfonate
SMILESCc1cc(C(C)(C)C)c(O)c(-c2c(C)c(C)cc(C(C)(C)C)c2OS(=O)(=O)c2ccccc2)c1C
InChIInChI=1S/C30H38O4S/c1-18-16-23(29(5,6)7)27(31)25(20(18)3)26-21(4)19(2)17-24(30(8,9)10)28(26)34-35(32,33)22-14-12-11-13-15-22/h11-17,31H,1-10H3
InChIKeyAAJOGBUKENHMNR-UHFFFAOYSA-N
XLogP7.66
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.70
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [6-tert-butyl-2-(3-tert-butyl-2-hydroxy-5,6-dimethylphenyl)-3,4-dimethylphenyl] 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 [6-tert-butyl-2-(3-tert-butyl-2-hydroxy-5,6-dimethylphenyl)-3,4-dimethylphenyl] benzenesulfonate?
The IUPAC name of [6-tert-butyl-2-(3-tert-butyl-2-hydroxy-5,6-dimethylphenyl)-3,4-dimethylphenyl] benzenesulfonate (CID 139076861) is [6-tert-butyl-2-(3-tert-butyl-2-hydroxy-5,6-dimethylphenyl)-3,4-dimethylphenyl] benzenesulfonate.
What is the SMILES notation for [6-tert-butyl-2-(3-tert-butyl-2-hydroxy-5,6-dimethylphenyl)-3,4-dimethylphenyl] benzenesulfonate?
The canonical SMILES for [6-tert-butyl-2-(3-tert-butyl-2-hydroxy-5,6-dimethylphenyl)-3,4-dimethylphenyl] benzenesulfonate is Cc1cc(C(C)(C)C)c(O)c(-c2c(C)c(C)cc(C(C)(C)C)c2OS(=O)(=O)c2ccccc2)c1C.
What is the InChIKey of [6-tert-butyl-2-(3-tert-butyl-2-hydroxy-5,6-dimethylphenyl)-3,4-dimethylphenyl] benzenesulfonate?
The InChIKey is AAJOGBUKENHMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O4S/c1-18-16-23(29(5,6)7)27(31)25(20(18)3)26-21(4)19(2)17-24(30(8,9)10)28(26)34-35(32,33)22-14-12-11-13-15-22/h11-17,31H,1-10H3.
What are the key properties of [6-tert-butyl-2-(3-tert-butyl-2-hydroxy-5,6-dimethylphenyl)-3,4-dimethylphenyl] benzenesulfonate?
[6-tert-butyl-2-(3-tert-butyl-2-hydroxy-5,6-dimethylphenyl)-3,4-dimethylphenyl] benzenesulfonate has a molecular weight of 494.70 g/mol, XLogP of 7.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-tert-butyl-2-(3-tert-butyl-2-hydroxy-5,6-dimethylphenyl)-3,4-dimethylphenyl] benzenesulfonate is sourced from PubChem (CID 139076861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).