benzenesulfonyl 2-benzoyl-2-methylbutaneperoxoate

C18H18O6S — CID 174704437

IUPACbenzenesulfonyl 2-benzoyl-2-methylbutaneperoxoate
SMILESCCC(C)(C(=O)OOS(=O)(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C18H18O6S/c1-3-18(2,16(19)14-10-6-4-7-11-14)17(20)23-24-25(21,22)15-12-8-5-9-13-15/h4-13H,3H2,1-2H3
InChIKeyQWXPUZXOOWYAHV-UHFFFAOYSA-N
MW362.40 g/mol
LogP3.15
Rot. Bonds7

About benzenesulfonyl 2-benzoyl-2-methylbutaneperoxoate

benzenesulfonyl 2-benzoyl-2-methylbutaneperoxoate (PubChem CID 174704437) has the molecular formula C18H18O6S and a molecular weight of 362.40 g/mol. Its IUPAC name is benzenesulfonyl 2-benzoyl-2-methylbutaneperoxoate.

Molecular Properties

Compound Namebenzenesulfonyl 2-benzoyl-2-methylbutaneperoxoate
PubChem CID174704437
Molecular FormulaC18H18O6S
Molecular Weight362.40 g/mol
Exact Mass362.08
IUPAC Namebenzenesulfonyl 2-benzoyl-2-methylbutaneperoxoate
SMILESCCC(C)(C(=O)OOS(=O)(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C18H18O6S/c1-3-18(2,16(19)14-10-6-4-7-11-14)17(20)23-24-25(21,22)15-12-8-5-9-13-15/h4-13H,3H2,1-2H3
InChIKeyQWXPUZXOOWYAHV-UHFFFAOYSA-N
XLogP3.15
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzenesulfonyl 2-benzoyl-2-methylbutaneperoxoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

fluoro 2-benzoyl-2-methylbutanoate
CID 174667717
benzenesulfonyl propaneperoxoate
CID 174565875
benzenesulfonyl 6,6-dimethylheptaneperoxoate
CID 163626087
CID 172802375
CID 172802375
2-benzoyl-2-fluorobutanoic acid
CID 57285727
2-methoxy-2-methyl-1-phenylbutan-1-one
CID 10261995
methyl 2-benzoyl-2-fluorobutanoate
CID 169171309
1,1-bis(benzenesulfonyloxy)propyl benzenesulfonate
CID 170551829
2-bromo-2-ethylsulfonyl-2-iodo-1-phenylethanone
CID 102549841
2-ethoxy-2-methyl-1-phenylbutan-1-one
CID 116746857
2,2-dihydroxy-1-phenylbutan-1-one
CID 57064047
2-phenylpropan-2-yl 2-(4-ethenylbenzoyl)-2-methylbutanoate
CID 22081647

Frequently Asked Questions

What is the IUPAC name of benzenesulfonyl 2-benzoyl-2-methylbutaneperoxoate?
The IUPAC name of benzenesulfonyl 2-benzoyl-2-methylbutaneperoxoate (CID 174704437) is benzenesulfonyl 2-benzoyl-2-methylbutaneperoxoate.
What is the SMILES notation for benzenesulfonyl 2-benzoyl-2-methylbutaneperoxoate?
The canonical SMILES for benzenesulfonyl 2-benzoyl-2-methylbutaneperoxoate is CCC(C)(C(=O)OOS(=O)(=O)c1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of benzenesulfonyl 2-benzoyl-2-methylbutaneperoxoate?
The InChIKey is QWXPUZXOOWYAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O6S/c1-3-18(2,16(19)14-10-6-4-7-11-14)17(20)23-24-25(21,22)15-12-8-5-9-13-15/h4-13H,3H2,1-2H3.
What are the key properties of benzenesulfonyl 2-benzoyl-2-methylbutaneperoxoate?
benzenesulfonyl 2-benzoyl-2-methylbutaneperoxoate has a molecular weight of 362.40 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonyl 2-benzoyl-2-methylbutaneperoxoate is sourced from PubChem (CID 174704437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).