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

C40H45O4PS — CID 22416421

IUPAC3,5-ditert-butyl-4-hydroxybenzenesulfonate;(4-methylphenyl)methyl-triphenylphosphanium
SMILESCC(C)(C)c1cc(S(=O)(=O)[O-])cc(C(C)(C)C)c1O.Cc1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H24P.C14H22O4S/c1-22-17-19-23(20-18-22)21-27(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26;1-13(2,3)10-7-9(19(16,17)18)8-11(12(10)15)14(4,5)6/h2-20H,21H2,1H3;7-8,15H,1-6H3,(H,16,17,18)/q+1;/p-1
InChIKeyQHPFZSKYQBFNAN-UHFFFAOYSA-M
MW652.84 g/mol
LogP8.38
Rot. Bonds6

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

3,5-ditert-butyl-4-hydroxybenzenesulfonate;(4-methylphenyl)methyl-triphenylphosphanium (PubChem CID 22416421) has the molecular formula C40H45O4PS and a molecular weight of 652.84 g/mol. Its IUPAC name is 3,5-ditert-butyl-4-hydroxybenzenesulfonate;(4-methylphenyl)methyl-triphenylphosphanium.

Molecular Properties

Compound Name3,5-ditert-butyl-4-hydroxybenzenesulfonate;(4-methylphenyl)methyl-triphenylphosphanium
PubChem CID22416421
Molecular FormulaC40H45O4PS
Molecular Weight652.84 g/mol
Exact Mass652.28
IUPAC Name3,5-ditert-butyl-4-hydroxybenzenesulfonate;(4-methylphenyl)methyl-triphenylphosphanium
SMILESCC(C)(C)c1cc(S(=O)(=O)[O-])cc(C(C)(C)C)c1O.Cc1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H24P.C14H22O4S/c1-22-17-19-23(20-18-22)21-27(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26;1-13(2,3)10-7-9(19(16,17)18)8-11(12(10)15)14(4,5)6/h2-20H,21H2,1H3;7-8,15H,1-6H3,(H,16,17,18)/q+1;/p-1
InChIKeyQHPFZSKYQBFNAN-UHFFFAOYSA-M
XLogP8.38
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.84
LogP ≤ 58.38
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'}

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Related Compounds

3,5-ditert-butyl-4-hydroxybenzenesulfonate;(2-hydroxyphenyl)methyl-triphenylphosphanium
CID 22416424
3,5-ditert-butyl-4-hydroxybenzenesulfonate;methyl-tris(4-methylphenyl)phosphanium
CID 22416399
benzyl(triphenyl)phosphanium;3,5-dicarboxybenzenesulfonate
CID 87600795
benzene-1,3-dicarboxylic acid;benzenesulfonate;benzyl(triphenyl)phosphanium
CID 157102760
acetic acid;tris(3-methylphenyl)-[(4-methylphenyl)methyl]phosphanium;acetate
CID 23192651
4-(benzenesulfonyl)-2,6-ditert-butylphenol
CID 18352046
dodecyl(triphenyl)phosphanium;4-methylbenzenesulfonate
CID 19831349
[4-(4-hydroxyphenyl)phenyl]methyl-triphenylphosphanium
CID 132542561
bis(benzyl(triphenyl)phosphanium);4-(4-carboxylatophenyl)sulfonylbenzoate
CID 18948081
benzyl(triphenyl)phosphanium;5-sulfobenzene-1,3-dicarboxylic acid
CID 87433999
N-(3,5-ditert-butyl-4-hydroxyphenyl)-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide
CID 34071712
(9,10-dioxoanthracen-2-yl)methyl-tris(4-methylphenyl)phosphanium
CID 5195137

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-4-hydroxybenzenesulfonate;(4-methylphenyl)methyl-triphenylphosphanium?
The IUPAC name of 3,5-ditert-butyl-4-hydroxybenzenesulfonate;(4-methylphenyl)methyl-triphenylphosphanium (CID 22416421) is 3,5-ditert-butyl-4-hydroxybenzenesulfonate;(4-methylphenyl)methyl-triphenylphosphanium.
What is the SMILES notation for 3,5-ditert-butyl-4-hydroxybenzenesulfonate;(4-methylphenyl)methyl-triphenylphosphanium?
The canonical SMILES for 3,5-ditert-butyl-4-hydroxybenzenesulfonate;(4-methylphenyl)methyl-triphenylphosphanium is CC(C)(C)c1cc(S(=O)(=O)[O-])cc(C(C)(C)C)c1O.Cc1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3,5-ditert-butyl-4-hydroxybenzenesulfonate;(4-methylphenyl)methyl-triphenylphosphanium?
The InChIKey is QHPFZSKYQBFNAN-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H24P.C14H22O4S/c1-22-17-19-23(20-18-22)21-27(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26;1-13(2,3)10-7-9(19(16,17)18)8-11(12(10)15)14(4,5)6/h2-20H,21H2,1H3;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;(4-methylphenyl)methyl-triphenylphosphanium?
3,5-ditert-butyl-4-hydroxybenzenesulfonate;(4-methylphenyl)methyl-triphenylphosphanium has a molecular weight of 652.84 g/mol, XLogP of 8.38, 6 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;(4-methylphenyl)methyl-triphenylphosphanium is sourced from PubChem (CID 22416421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).