3,5-ditert-butyl-4-hydroxybenzenesulfonate;(2-hydroxyphenyl)methyl-triphenylphosphanium

C39H43O5PS — CID 22416424

IUPAC3,5-ditert-butyl-4-hydroxybenzenesulfonate;(2-hydroxyphenyl)methyl-triphenylphosphanium
SMILESCC(C)(C)c1cc(S(=O)(=O)[O-])cc(C(C)(C)C)c1O.Oc1ccccc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H21OP.C14H22O4S/c26-25-19-11-10-12-21(25)20-27(22-13-4-1-5-14-22,23-15-6-2-7-16-23)24-17-8-3-9-18-24;1-13(2,3)10-7-9(19(16,17)18)8-11(12(10)15)14(4,5)6/h1-19H,20H2;7-8,15H,1-6H3,(H,16,17,18)
InChIKeyDXRANMYWMXISIU-UHFFFAOYSA-N
MW654.81 g/mol
LogP7.78
Rot. Bonds6

About 3,5-ditert-butyl-4-hydroxybenzenesulfonate;(2-hydroxyphenyl)methyl-triphenylphosphanium

3,5-ditert-butyl-4-hydroxybenzenesulfonate;(2-hydroxyphenyl)methyl-triphenylphosphanium (PubChem CID 22416424) has the molecular formula C39H43O5PS and a molecular weight of 654.81 g/mol. Its IUPAC name is 3,5-ditert-butyl-4-hydroxybenzenesulfonate;(2-hydroxyphenyl)methyl-triphenylphosphanium.

Molecular Properties

Compound Name3,5-ditert-butyl-4-hydroxybenzenesulfonate;(2-hydroxyphenyl)methyl-triphenylphosphanium
PubChem CID22416424
Molecular FormulaC39H43O5PS
Molecular Weight654.81 g/mol
Exact Mass654.26
IUPAC Name3,5-ditert-butyl-4-hydroxybenzenesulfonate;(2-hydroxyphenyl)methyl-triphenylphosphanium
SMILESCC(C)(C)c1cc(S(=O)(=O)[O-])cc(C(C)(C)C)c1O.Oc1ccccc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H21OP.C14H22O4S/c26-25-19-11-10-12-21(25)20-27(22-13-4-1-5-14-22,23-15-6-2-7-16-23)24-17-8-3-9-18-24;1-13(2,3)10-7-9(19(16,17)18)8-11(12(10)15)14(4,5)6/h1-19H,20H2;7-8,15H,1-6H3,(H,16,17,18)
InChIKeyDXRANMYWMXISIU-UHFFFAOYSA-N
XLogP7.78
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.81
LogP ≤ 57.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-4-hydroxybenzenesulfonate;(2-hydroxyphenyl)methyl-triphenylphosphanium?
The IUPAC name of 3,5-ditert-butyl-4-hydroxybenzenesulfonate;(2-hydroxyphenyl)methyl-triphenylphosphanium (CID 22416424) is 3,5-ditert-butyl-4-hydroxybenzenesulfonate;(2-hydroxyphenyl)methyl-triphenylphosphanium.
What is the SMILES notation for 3,5-ditert-butyl-4-hydroxybenzenesulfonate;(2-hydroxyphenyl)methyl-triphenylphosphanium?
The canonical SMILES for 3,5-ditert-butyl-4-hydroxybenzenesulfonate;(2-hydroxyphenyl)methyl-triphenylphosphanium is CC(C)(C)c1cc(S(=O)(=O)[O-])cc(C(C)(C)C)c1O.Oc1ccccc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3,5-ditert-butyl-4-hydroxybenzenesulfonate;(2-hydroxyphenyl)methyl-triphenylphosphanium?
The InChIKey is DXRANMYWMXISIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21OP.C14H22O4S/c26-25-19-11-10-12-21(25)20-27(22-13-4-1-5-14-22,23-15-6-2-7-16-23)24-17-8-3-9-18-24;1-13(2,3)10-7-9(19(16,17)18)8-11(12(10)15)14(4,5)6/h1-19H,20H2;7-8,15H,1-6H3,(H,16,17,18).
What are the key properties of 3,5-ditert-butyl-4-hydroxybenzenesulfonate;(2-hydroxyphenyl)methyl-triphenylphosphanium?
3,5-ditert-butyl-4-hydroxybenzenesulfonate;(2-hydroxyphenyl)methyl-triphenylphosphanium has a molecular weight of 654.81 g/mol, XLogP of 7.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-4-hydroxybenzenesulfonate;(2-hydroxyphenyl)methyl-triphenylphosphanium is sourced from PubChem (CID 22416424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).