sodium 2-(5-oxidoperoxysulfanylbenzotriazol-2-yl)-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol

C29H34N3NaO4S — CID 58965339

IUPACsodium 2-(5-oxidoperoxysulfanylbenzotriazol-2-yl)-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)c1cc(-n2nc3ccc(SOO[O-])cc3n2)c(O)c(C(C)(C)c2ccccc2)c1.[Na+]
InChIInChI=1S/C29H35N3O4S.Na/c1-27(2,3)18-28(4,5)20-15-22(29(6,7)19-11-9-8-10-12-19)26(33)25(16-20)32-30-23-14-13-21(37-36-35-34)17-24(23)31-32;/h8-17,33-34H,18H2,1-7H3;/q;+1/p-1
InChIKeyWKJBGQBGYGJFJZ-UHFFFAOYSA-M
MW543.67 g/mol
LogP3.40
Rot. Bonds8

About sodium 2-(5-oxidoperoxysulfanylbenzotriazol-2-yl)-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol

sodium 2-(5-oxidoperoxysulfanylbenzotriazol-2-yl)-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol (PubChem CID 58965339) has the molecular formula C29H34N3NaO4S and a molecular weight of 543.67 g/mol. Its IUPAC name is sodium 2-(5-oxidoperoxysulfanylbenzotriazol-2-yl)-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol.

Molecular Properties

Compound Namesodium 2-(5-oxidoperoxysulfanylbenzotriazol-2-yl)-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
PubChem CID58965339
Molecular FormulaC29H34N3NaO4S
Molecular Weight543.67 g/mol
Exact Mass543.22
IUPAC Namesodium 2-(5-oxidoperoxysulfanylbenzotriazol-2-yl)-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(C)(C)CC(C)(C)c1cc(-n2nc3ccc(SOO[O-])cc3n2)c(O)c(C(C)(C)c2ccccc2)c1.[Na+]
InChIInChI=1S/C29H35N3O4S.Na/c1-27(2,3)18-28(4,5)20-15-22(29(6,7)19-11-9-8-10-12-19)26(33)25(16-20)32-30-23-14-13-21(37-36-35-34)17-24(23)31-32;/h8-17,33-34H,18H2,1-7H3;/q;+1/p-1
InChIKeyWKJBGQBGYGJFJZ-UHFFFAOYSA-M
XLogP3.40
TPSA92.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.67
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]benzo[f]benzotriazole-5,8-dione
CID 162700819
2-[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]-6,7-bis(trifluoromethyl)benzo[f]benzotriazole-5,8-dione
CID 146666336
5,7-bis(2-hydroxyethyl)-2-[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]imidazo[4,5-f]benzotriazol-6-one
CID 59390306
2-(1,1-diphenylethyl)-6-[5-(trifluoromethyl)benzotriazol-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 12010655
(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl) 2-[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]benzotriazole-5-carboxylate
CID 22595031
[2-(benzotriazol-2-yl)-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] tert-butyl carbonate
CID 118443326
4-tert-butyl-2-(5-fluorobenzotriazol-2-yl)-6-(2-phenylpropan-2-yl)phenol
CID 21258670
2-[5-(trifluoromethyl)benzotriazol-2-yl]-4,6-bis(2,4,4-trimethylpentan-2-yl)phenol
CID 22506032
2,4-ditert-butyl-6-[5-(2-phenylpropan-2-yl)benzotriazol-2-yl]phenol
CID 14204967
2-(benzotriazol-2-yl)-6-(2-phenylpropan-2-yl)-4-propan-2-ylphenol
CID 143668280
2-(benzotriazol-2-yl)-6-benzylsulfonyl-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 175787230
bis(2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol);zirconium
CID 87129662

Frequently Asked Questions

What is the IUPAC name of sodium 2-(5-oxidoperoxysulfanylbenzotriazol-2-yl)-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
The IUPAC name of sodium 2-(5-oxidoperoxysulfanylbenzotriazol-2-yl)-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol (CID 58965339) is sodium 2-(5-oxidoperoxysulfanylbenzotriazol-2-yl)-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol.
What is the SMILES notation for sodium 2-(5-oxidoperoxysulfanylbenzotriazol-2-yl)-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
The canonical SMILES for sodium 2-(5-oxidoperoxysulfanylbenzotriazol-2-yl)-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol is CC(C)(C)CC(C)(C)c1cc(-n2nc3ccc(SOO[O-])cc3n2)c(O)c(C(C)(C)c2ccccc2)c1.[Na+].
What is the InChIKey of sodium 2-(5-oxidoperoxysulfanylbenzotriazol-2-yl)-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
The InChIKey is WKJBGQBGYGJFJZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H35N3O4S.Na/c1-27(2,3)18-28(4,5)20-15-22(29(6,7)19-11-9-8-10-12-19)26(33)25(16-20)32-30-23-14-13-21(37-36-35-34)17-24(23)31-32;/h8-17,33-34H,18H2,1-7H3;/q;+1/p-1.
What are the key properties of sodium 2-(5-oxidoperoxysulfanylbenzotriazol-2-yl)-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol?
sodium 2-(5-oxidoperoxysulfanylbenzotriazol-2-yl)-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol has a molecular weight of 543.67 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(5-oxidoperoxysulfanylbenzotriazol-2-yl)-6-(2-phenylpropan-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol is sourced from PubChem (CID 58965339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).