2-(2-methyl-1-phenylpropan-2-yl)peroxyethyl benzenesulfonate

C18H22O5S — CID 134928197

IUPAC2-(2-methyl-1-phenylpropan-2-yl)peroxyethyl benzenesulfonate
SMILESCC(C)(Cc1ccccc1)OOCCOS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H22O5S/c1-18(2,15-16-9-5-3-6-10-16)23-21-13-14-22-24(19,20)17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3
InChIKeyNUFBFFYLYWZPQQ-UHFFFAOYSA-N
MW350.44 g/mol
LogP3.36
Rot. Bonds9

About 2-(2-methyl-1-phenylpropan-2-yl)peroxyethyl benzenesulfonate

2-(2-methyl-1-phenylpropan-2-yl)peroxyethyl benzenesulfonate (PubChem CID 134928197) has the molecular formula C18H22O5S and a molecular weight of 350.44 g/mol. Its IUPAC name is 2-(2-methyl-1-phenylpropan-2-yl)peroxyethyl benzenesulfonate.

Molecular Properties

Compound Name2-(2-methyl-1-phenylpropan-2-yl)peroxyethyl benzenesulfonate
PubChem CID134928197
Molecular FormulaC18H22O5S
Molecular Weight350.44 g/mol
Exact Mass350.12
IUPAC Name2-(2-methyl-1-phenylpropan-2-yl)peroxyethyl benzenesulfonate
SMILESCC(C)(Cc1ccccc1)OOCCOS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H22O5S/c1-18(2,15-16-9-5-3-6-10-16)23-21-13-14-22-24(19,20)17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3
InChIKeyNUFBFFYLYWZPQQ-UHFFFAOYSA-N
XLogP3.36
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylpropoxy)ethyl benzenesulfonate
CID 139894281
2-propan-2-yloxyethyl benzenesulfonate
CID 141202169
2-(2-phenylethoxy)ethyl 4-methylbenzenesulfonate
CID 86626720
(2,2-dimethyl-3-phenylpropyl) sulfamate
CID 122528733
2-bromoethyl benzenesulfonate
CID 3253796
CID 172684660
CID 172684660
4-phenylmethoxybutyl benzenesulfonate
CID 139894312
trimethylsilylmethyl benzenesulfonate
CID 23238373
(2-methyl-1-phenylpropan-2-yl) trifluoromethanesulfonate
CID 87373674
CID 161209831
CID 161209831
CID 157196428
CID 157196428
CID 159146829
CID 159146829

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1-phenylpropan-2-yl)peroxyethyl benzenesulfonate?
The IUPAC name of 2-(2-methyl-1-phenylpropan-2-yl)peroxyethyl benzenesulfonate (CID 134928197) is 2-(2-methyl-1-phenylpropan-2-yl)peroxyethyl benzenesulfonate.
What is the SMILES notation for 2-(2-methyl-1-phenylpropan-2-yl)peroxyethyl benzenesulfonate?
The canonical SMILES for 2-(2-methyl-1-phenylpropan-2-yl)peroxyethyl benzenesulfonate is CC(C)(Cc1ccccc1)OOCCOS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(2-methyl-1-phenylpropan-2-yl)peroxyethyl benzenesulfonate?
The InChIKey is NUFBFFYLYWZPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O5S/c1-18(2,15-16-9-5-3-6-10-16)23-21-13-14-22-24(19,20)17-11-7-4-8-12-17/h3-12H,13-15H2,1-2H3.
What are the key properties of 2-(2-methyl-1-phenylpropan-2-yl)peroxyethyl benzenesulfonate?
2-(2-methyl-1-phenylpropan-2-yl)peroxyethyl benzenesulfonate has a molecular weight of 350.44 g/mol, XLogP of 3.36, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1-phenylpropan-2-yl)peroxyethyl benzenesulfonate is sourced from PubChem (CID 134928197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).