3,5-ditert-butyl-4-hydroxybenzenesulfonate;methyl-tris(4-methylphenyl)phosphanium

C36H45O4PS — CID 22416399

IUPAC3,5-ditert-butyl-4-hydroxybenzenesulfonate;methyl-tris(4-methylphenyl)phosphanium
SMILESCC(C)(C)c1cc(S(=O)(=O)[O-])cc(C(C)(C)C)c1O.Cc1ccc([P+](C)(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H24P.C14H22O4S/c1-17-5-11-20(12-6-17)23(4,21-13-7-18(2)8-14-21)22-15-9-19(3)10-16-22;1-13(2,3)10-7-9(19(16,17)18)8-11(12(10)15)14(4,5)6/h5-16H,1-4H3;7-8,15H,1-6H3,(H,16,17,18)/q+1;/p-1
InChIKeyDPHZDVWLNSSJCD-UHFFFAOYSA-M
MW604.79 g/mol
LogP7.43
Rot. Bonds4

About 3,5-ditert-butyl-4-hydroxybenzenesulfonate;methyl-tris(4-methylphenyl)phosphanium

3,5-ditert-butyl-4-hydroxybenzenesulfonate;methyl-tris(4-methylphenyl)phosphanium (PubChem CID 22416399) has the molecular formula C36H45O4PS and a molecular weight of 604.79 g/mol. Its IUPAC name is 3,5-ditert-butyl-4-hydroxybenzenesulfonate;methyl-tris(4-methylphenyl)phosphanium.

Molecular Properties

Compound Name3,5-ditert-butyl-4-hydroxybenzenesulfonate;methyl-tris(4-methylphenyl)phosphanium
PubChem CID22416399
Molecular FormulaC36H45O4PS
Molecular Weight604.79 g/mol
Exact Mass604.28
IUPAC Name3,5-ditert-butyl-4-hydroxybenzenesulfonate;methyl-tris(4-methylphenyl)phosphanium
SMILESCC(C)(C)c1cc(S(=O)(=O)[O-])cc(C(C)(C)C)c1O.Cc1ccc([P+](C)(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C22H24P.C14H22O4S/c1-17-5-11-20(12-6-17)23(4,21-13-7-18(2)8-14-21)22-15-9-19(3)10-16-22;1-13(2,3)10-7-9(19(16,17)18)8-11(12(10)15)14(4,5)6/h5-16H,1-4H3;7-8,15H,1-6H3,(H,16,17,18)/q+1;/p-1
InChIKeyDPHZDVWLNSSJCD-UHFFFAOYSA-M
XLogP7.43
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.79
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,5-ditert-butyl-4-hydroxybenzenesulfonate;methyl-tris(4-methylphenyl)phosphanium 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 3,5-ditert-butyl-4-hydroxybenzenesulfonate;methyl-tris(4-methylphenyl)phosphanium?
The IUPAC name of 3,5-ditert-butyl-4-hydroxybenzenesulfonate;methyl-tris(4-methylphenyl)phosphanium (CID 22416399) is 3,5-ditert-butyl-4-hydroxybenzenesulfonate;methyl-tris(4-methylphenyl)phosphanium.
What is the SMILES notation for 3,5-ditert-butyl-4-hydroxybenzenesulfonate;methyl-tris(4-methylphenyl)phosphanium?
The canonical SMILES for 3,5-ditert-butyl-4-hydroxybenzenesulfonate;methyl-tris(4-methylphenyl)phosphanium is CC(C)(C)c1cc(S(=O)(=O)[O-])cc(C(C)(C)C)c1O.Cc1ccc([P+](C)(c2ccc(C)cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of 3,5-ditert-butyl-4-hydroxybenzenesulfonate;methyl-tris(4-methylphenyl)phosphanium?
The InChIKey is DPHZDVWLNSSJCD-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H24P.C14H22O4S/c1-17-5-11-20(12-6-17)23(4,21-13-7-18(2)8-14-21)22-15-9-19(3)10-16-22;1-13(2,3)10-7-9(19(16,17)18)8-11(12(10)15)14(4,5)6/h5-16H,1-4H3;7-8,15H,1-6H3,(H,16,17,18)/q+1;/p-1.
What are the key properties of 3,5-ditert-butyl-4-hydroxybenzenesulfonate;methyl-tris(4-methylphenyl)phosphanium?
3,5-ditert-butyl-4-hydroxybenzenesulfonate;methyl-tris(4-methylphenyl)phosphanium has a molecular weight of 604.79 g/mol, XLogP of 7.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-4-hydroxybenzenesulfonate;methyl-tris(4-methylphenyl)phosphanium is sourced from PubChem (CID 22416399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).